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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 18:25:01 UTC

Update Date

2021-09-14 15:48:15 UTC

HMDB ID

HMDB0060638

Secondary Accession Numbers

HMDB60638

Metabolite Identification

Common Name

Gemcitabine triphosphate

Description

Gemcitabine triphosphate, also known as 2,2-DF-CTP, belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. It is marketed as Gemzar by Eli Lilly and Company. Gemcitabine triphosphate is a metabolite of gemcitabine. Gemcitabine triphosphate is an extremely weak basic (essentially neutral) compound (based on its pKa). gemcitabine triphosphate can be biosynthesized from gemcitabine diphosphate through the action of the enzyme nucleoside diphosphate kinase a. Gemcitabine is a nucleoside analog used as chemotherapy. In humans, gemcitabine triphosphate is involved in gemcitabine metabolism pathway.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06151311242D          

 30 31  0  0  1  0            999 V2000
    4.5204    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    4.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.3667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.2145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -0.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    4.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    4.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0060638
     RDKit          3D
Gemcitabine triphosphate
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.6208   -0.0202    1.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    0.2006    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -0.1288    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.0134    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.4680   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.4338   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5467    1.4146   -0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    0.5872   -1.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9327    1.0868   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -0.1674   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.0296    0.7740 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9775   -1.2032    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    1.3390    1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.1959    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.7786   -0.1403 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1806   -0.0382   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.3035   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.0051    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.4976    0.8826 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.2023    0.6461   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.4781    2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.7717    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -0.5378   -1.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4708   -1.7872   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.4294   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.5910   -1.7096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.1793   -3.0866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    0.7796   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.2155   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    0.6436   -0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688    0.7380    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202   -1.0750    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -0.4878    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.2432    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.2765    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.0396    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.3587   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    1.7955   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    2.1433    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -2.2499   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.3077    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.9453    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.3696   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.0136   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30  2  2  0
 25  6  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  1
  8 36  1  1
  9 37  1  0
  9 38  1  0
 13 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  END


  Mrv0541 06151311242D          

 30 31  0  0  1  0            999 V2000
    4.5204    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642    2.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081    1.8771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227    4.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034    1.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884    0.9479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1558    1.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    0.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938    0.3667    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -0.2145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5841   -0.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7666    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317   -0.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    4.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1195    4.1848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060638

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
YMOXEIOKAJSRQX-QPPQHZFASA-N

> <FORMULA>
C9H14F2N3O13P3

> <MOLECULAR_WEIGHT>
503.1379

> <EXACT_MASS>
502.970753495

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26608554414062

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-2.566496313256874

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5316890475536495

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9063938983381172

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6919492632443379

> <JCHEM_POLAR_SURFACE_AREA>
247.96999999999997

> <JCHEM_REFRACTIVITY>
85.86900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060638
     RDKit          3D
Gemcitabine triphosphate
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.6208   -0.0202    1.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    0.2006    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -0.1288    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.0134    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.4680   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.4338   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5467    1.4146   -0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    0.5872   -1.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9327    1.0868   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -0.1674   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.0296    0.7740 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9775   -1.2032    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    1.3390    1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.1959    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.7786   -0.1403 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1806   -0.0382   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.3035   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.0051    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.4976    0.8826 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.2023    0.6461   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.4781    2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.7717    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -0.5378   -1.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4708   -1.7872   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.4294   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.5910   -1.7096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.1793   -3.0866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    0.7796   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.2155   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    0.6436   -0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688    0.7380    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202   -1.0750    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -0.4878    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.2432    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.2765    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.0396    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.3587   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    1.7955   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    2.1433    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -2.2499   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.3077    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.9453    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.3696   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.0136   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30  2  2  0
 25  6  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  1
  8 36  1  1
  9 37  1  0
  9 38  1  0
 13 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  N   UNK     0       8.438   7.468   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       6.973   6.993   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.653   5.486   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.189   5.010   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.868   3.504   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.044   6.041   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.364   7.547   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.829   8.023   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.104   4.100   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.564   4.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.342   2.854   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.873   3.015   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -2.778   1.769   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -4.024   2.675   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.532   0.864   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.683   0.523   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      -5.215   0.685   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      -5.054   2.216   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.376  -0.847   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.747   0.845   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      -7.652  -0.400   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      -8.557  -1.646   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -8.898   0.505   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -6.406  -1.306   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.377   6.041   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334   6.470   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0       0.578   7.812   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       2.090   7.812   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   28                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   11   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    9   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0060638
HETATM    1  N1  UNL     1      -7.621  -0.020   1.314  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.265   0.201   0.885  1.00  0.00           C  
HETATM    3  C2  UNL     1      -5.182  -0.129   1.680  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.919   0.013   1.144  1.00  0.00           C  
HETATM    5  N2  UNL     1      -3.700   0.468  -0.141  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.442   0.434  -0.669  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.547   1.415  -0.980  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.436   0.587  -1.004  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.933   1.087  -0.965  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.689  -0.167  -0.743  1.00  0.00           O  
HETATM   11  P1  UNL     1       2.412   0.030   0.774  1.00  0.00           P  
HETATM   12  O3  UNL     1       1.978  -1.203   1.644  1.00  0.00           O  
HETATM   13  O4  UNL     1       1.642   1.339   1.556  1.00  0.00           O  
HETATM   14  O5  UNL     1       4.019   0.196   0.870  1.00  0.00           O  
HETATM   15  P2  UNL     1       4.930  -0.779  -0.140  1.00  0.00           P  
HETATM   16  O6  UNL     1       5.181  -0.038  -1.439  1.00  0.00           O  
HETATM   17  O7  UNL     1       4.267  -2.304  -0.381  1.00  0.00           O  
HETATM   18  O8  UNL     1       6.442  -1.005   0.646  1.00  0.00           O  
HETATM   19  P3  UNL     1       7.198   0.498   0.883  1.00  0.00           P  
HETATM   20  O9  UNL     1       8.202   0.646  -0.249  1.00  0.00           O  
HETATM   21  O10 UNL     1       8.040   0.478   2.338  1.00  0.00           O  
HETATM   22  O11 UNL     1       6.105   1.772   0.932  1.00  0.00           O  
HETATM   23  C7  UNL     1      -0.776  -0.538  -1.951  1.00  0.00           C  
HETATM   24  O12 UNL     1      -0.471  -1.787  -1.451  1.00  0.00           O  
HETATM   25  C8  UNL     1      -2.291  -0.429  -1.939  1.00  0.00           C  
HETATM   26  F1  UNL     1      -2.946  -1.591  -1.710  1.00  0.00           F  
HETATM   27  F2  UNL     1      -2.635   0.179  -3.087  1.00  0.00           F  
HETATM   28  C9  UNL     1      -4.793   0.780  -0.867  1.00  0.00           C  
HETATM   29  O13 UNL     1      -4.595   1.216  -2.036  1.00  0.00           O  
HETATM   30  N3  UNL     1      -6.020   0.644  -0.358  1.00  0.00           N  
HETATM   31  H1  UNL     1      -8.269   0.738   1.565  1.00  0.00           H  
HETATM   32  H2  UNL     1      -7.920  -1.075   1.330  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.362  -0.488   2.693  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.040  -0.243   1.790  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.840  -0.277   0.056  1.00  0.00           H  
HETATM   36  H6  UNL     1      -0.541   0.040   0.053  1.00  0.00           H  
HETATM   37  H7  UNL     1       1.348   1.359  -1.979  1.00  0.00           H  
HETATM   38  H8  UNL     1       1.189   1.795  -0.246  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.196   2.143   1.370  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.303  -2.250  -0.602  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.370   0.308   3.061  1.00  0.00           H  
HETATM   42  H12 UNL     1       5.658   1.945   0.068  1.00  0.00           H  
HETATM   43  H13 UNL     1      -0.355  -0.370  -2.957  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.137  -2.014  -0.752  1.00  0.00           H  
CONECT    1    2   31   32
CONECT    2    3   30   30
CONECT    3    4    4   33
CONECT    4    5   34
CONECT    5    6   28
CONECT    6    7   25   35
CONECT    7    8
CONECT    8    9   23   36
CONECT    9   10   37   38
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   39
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   40
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   41
CONECT   22   42
CONECT   23   24   25   43
CONECT   24   44
CONECT   25   26   27
CONECT   28   29   29   30
END

HMDB0060638
     RDKit          3D
Gemcitabine triphosphate
 44 45  0  0  0  0  0  0  0  0999 V2000
   -7.6208   -0.0202    1.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    0.2006    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1815   -0.1288    1.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    0.0134    1.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.4680   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422    0.4338   -0.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5467    1.4146   -0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360    0.5872   -1.0039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9327    1.0868   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -0.1674   -0.7428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    0.0296    0.7740 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9775   -1.2032    1.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    1.3390    1.5556 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195    0.1959    0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9301   -0.7786   -0.1403 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.1806   -0.0382   -1.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673   -2.3035   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418   -1.0051    0.6456 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.4976    0.8826 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.2023    0.6461   -0.2495 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397    0.4781    2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    1.7717    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7759   -0.5378   -1.9509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4708   -1.7872   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -0.4294   -1.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.5910   -1.7096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.1793   -3.0866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    0.7796   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.2155   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0201    0.6436   -0.3585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2688    0.7380    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202   -1.0750    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3622   -0.4878    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0405   -0.2432    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404   -0.2765    0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    0.0396    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    1.3587   -1.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    1.7955   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    2.1433    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -2.2499   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    0.3077    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6584    1.9453    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546   -0.3696   -2.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -2.0136   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
  8 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  5 28  1  0
 28 29  2  0
 28 30  1  0
 30  2  2  0
 25  6  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  4 34  1  0
  6 35  1  1
  8 36  1  1
  9 37  1  0
  9 38  1  0
 13 39  1  0
 17 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  6
 24 44  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Gemcitabine triphosphoric acid	Generator
2'2'-Difluorodeoxycytidine 5'-triphosphate	HMDB
2'2'-Difluorodeoxycytidine 5'-triphosphoric acid	HMDB
2',2'-DIFLUORODEOXYCYTIDINE 5'-triphosphoric acid	HMDB
2,2-DF-CTP	HMDB
2',2'-Difluorodeoxycytidine 5'-triphosphate	MeSH

Chemical Formula

C₉H₁₄F₂N₃O₁₃P₃

Average Molecular Weight

503.1379

Monoisotopic Molecular Weight

502.970753495

IUPAC Name

({[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F

InChI Identifier

InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

InChI Key

YMOXEIOKAJSRQX-QPPQHZFASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Imidolactam
Alkyl phosphate
Heteroaromatic compound
Tetrahydrofuran
Fluorohydrin
Halohydrin
Secondary alcohol
Oxacycle
Azacycle
Alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Hydrocarbon derivative
Organohalogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Alkyl halide
Primary amine
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060638)
Liver (HMDB: HMDB0060638)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060638)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060638)

Cellular substructure

Cytoplasm (HMDB: HMDB0060638)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Gemcitabine Action Pathway (PathBank: SMP0000446)

Metabolic pathway

Gemcitabine Metabolism Pathway (PathBank: SMP0000603)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.9 g/L	ALOGPS
logP	0.33	ALOGPS
logP	-2.6	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	0.91	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.87 m³·mol⁻¹	ChemAxon
Polarizability	35.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.948	30932474
DeepCCS	[M-H]-	176.151	30932474
DeepCCS	[M-2H]-	211.204	30932474
DeepCCS	[M+Na]+	186.239	30932474
AllCCS	[M+H]+	195.2	32859911
AllCCS	[M+H-H2O]+	193.3	32859911
AllCCS	[M+NH4]+	196.9	32859911
AllCCS	[M+Na]+	197.4	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	187.1	32859911
AllCCS	[M+HCOO]-	187.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gemcitabine triphosphate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F	4386.4	Standard polar	33892256
Gemcitabine triphosphate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F	2747.8	Standard non polar	33892256
Gemcitabine triphosphate	NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)C1(F)F	3908.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gemcitabine triphosphate,1TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3575.8	Semi standard non polar	33892256
Gemcitabine triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3580.3	Semi standard non polar	33892256
Gemcitabine triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3596.3	Semi standard non polar	33892256
Gemcitabine triphosphate,1TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3577.3	Semi standard non polar	33892256
Gemcitabine triphosphate,1TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3579.1	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3469.7	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3220.4	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5448.7	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3487.5	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3333.4	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #10	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	5375.5	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3512.2	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3393.4	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #11	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	5354.7	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #12	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C	3530.3	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #12	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C	3434.0	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #12	C[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C	5507.8	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3471.0	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3224.2	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5461.6	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3457.5	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3211.0	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5471.6	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3491.1	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3268.0	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	5510.3	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3493.9	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3368.0	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5326.9	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3486.7	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3347.4	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	5344.4	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3523.6	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3403.1	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	5315.5	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3483.2	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3361.2	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #8	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	5355.4	Standard polar	33892256
Gemcitabine triphosphate,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3520.1	Semi standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3415.7	Standard non polar	33892256
Gemcitabine triphosphate,2TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	5285.2	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3432.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3246.8	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5083.8	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3496.8	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3446.6	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #10	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	4847.1	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3448.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3344.0	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5040.5	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3509.7	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3420.3	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4951.5	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3482.6	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3475.9	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	5022.3	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3444.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3351.7	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #14	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	5027.0	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #15	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3500.5	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #15	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3437.1	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #15	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4889.4	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3480.6	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3494.5	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #16	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	4945.1	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #17	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3510.4	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #17	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3407.2	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #17	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4968.1	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3486.6	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3464.7	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #18	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	5059.5	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3425.7	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3228.6	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #2	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5129.4	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3471.5	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3313.4	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #3	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	5035.1	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3420.0	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3243.5	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #4	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5110.2	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3461.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3312.9	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #5	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4969.9	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3426.6	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3216.2	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5156.0	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3467.4	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3298.9	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	5077.2	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3440.1	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3350.8	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	5154.4	Standard polar	33892256
Gemcitabine triphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3439.4	Semi standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3369.8	Standard non polar	33892256
Gemcitabine triphosphate,3TMS,isomer #9	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	4996.3	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3396.9	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3223.5	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4790.1	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3451.6	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3350.1	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #10	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4781.0	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3417.6	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3319.2	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4694.7	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3499.7	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3419.7	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #12	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4489.1	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3477.6	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3484.5	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #13	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	4552.1	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #14	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3515.5	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #14	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3391.9	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #14	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4567.1	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3493.8	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3455.0	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #15	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	4676.4	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3503.5	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3399.4	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #16	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4509.8	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3487.4	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3478.5	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #17	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	4587.9	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3489.7	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3437.4	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #18	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	4691.9	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3468.0	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3323.3	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4559.7	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3408.1	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3190.8	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4848.7	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3481.1	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3301.3	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4691.2	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3453.8	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3357.1	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4745.0	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3401.2	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3201.4	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #6	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4819.9	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3466.6	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3311.6	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #7	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4596.9	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3443.7	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3366.2	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4649.7	Standard polar	33892256
Gemcitabine triphosphate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3477.3	Semi standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3291.0	Standard non polar	33892256
Gemcitabine triphosphate,4TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4713.9	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3392.5	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3167.9	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #1	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4515.1	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3499.6	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	3435.0	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C	4238.3	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3513.1	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3399.8	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #11	C[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4315.6	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3496.5	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3420.1	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #12	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	4251.9	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3464.6	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3288.3	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #2	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4238.1	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3462.0	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3339.8	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #3	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4298.2	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3471.5	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3257.7	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #4	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4318.1	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3482.8	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3317.2	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #5	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4447.6	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3462.0	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	3267.1	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #6	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C2(F)F)C=C1	4256.7	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3470.4	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3337.7	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #7	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4336.3	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3470.7	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	3303.5	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #8	C[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[C@@H](N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)C1(F)F	4468.0	Standard polar	33892256
Gemcitabine triphosphate,5TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3486.7	Semi standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	3361.6	Standard non polar	33892256
Gemcitabine triphosphate,5TMS,isomer #9	C[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[C@@H](O)C2(F)F)C=C1	4120.1	Standard polar	33892256
Gemcitabine triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3772.5	Semi standard non polar	33892256
Gemcitabine triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3790.2	Semi standard non polar	33892256
Gemcitabine triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3795.8	Semi standard non polar	33892256
Gemcitabine triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3786.2	Semi standard non polar	33892256
Gemcitabine triphosphate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3831.2	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3884.8	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3559.7	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5531.1	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3893.7	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3636.0	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	5481.3	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	3994.3	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	3742.2	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	5440.3	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C	3919.7	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C	3757.4	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1)[Si](C)(C)C(C)(C)C	5502.4	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3884.1	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3567.3	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5533.0	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3881.9	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3558.6	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5546.0	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	3944.2	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	3630.9	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	5520.5	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3894.2	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3681.7	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5419.7	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3895.6	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3666.3	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5442.7	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3986.7	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3738.8	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	5411.4	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3889.9	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3680.0	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	5440.0	Standard polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3979.4	Semi standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3745.1	Standard non polar	33892256
Gemcitabine triphosphate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	5364.7	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4017.4	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3680.2	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5199.3	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	4111.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	3878.6	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O)C2(F)F)C=C1	4984.2	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4041.6	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3726.8	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5178.0	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	4130.2	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	3865.1	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	5097.5	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	4063.7	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	3921.6	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O)OP(=O)(O)OP(=O)(O)O	5127.5	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	4023.8	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	3740.2	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O	5139.9	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	4122.3	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	3883.8	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	5013.7	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	4055.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3936.5	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	5046.2	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	4122.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	3833.4	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H](O)C2(F)F)C=C1	5125.6	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	4061.4	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	3925.1	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C(F)(F)[C@@H]1O	5151.7	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4029.0	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3669.5	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5264.9	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	4086.3	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	3777.8	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	5162.4	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4017.0	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3686.6	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5218.8	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	4076.5	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	3781.4	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	5078.5	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	4027.2	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	3643.5	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[C@@H](N2C=CC(N)=NC2=O)C1(F)F	5299.2	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	4094.0	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	3778.9	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(=O)N([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)C=C1	5191.3	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F	4026.9	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F	3826.4	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)C1(F)F	5207.0	Standard polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4024.6	Semi standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3775.6	Standard non polar	33892256
Gemcitabine triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(F)(F)[C@@H]1O)O[Si](C)(C)C(C)(C)C	5099.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gemcitabine triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9343200000-7b3d57bbbb4251d57fe2	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gemcitabine triphosphate GC-MS (1 TMS) - 70eV, Positive	splash10-000b-9632200000-45d13b60138a08b7abce	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 10V, Positive-QTOF	splash10-03di-0900000000-41738e3baba1fc22f76a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 20V, Positive-QTOF	splash10-03di-2900000000-c45e47aee60a478ca366	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 40V, Positive-QTOF	splash10-03dj-9500000000-94508e784ffaea6f2470	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 10V, Negative-QTOF	splash10-08fr-1910420000-9e045b65f966c904f96d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 20V, Negative-QTOF	splash10-03fr-9320000000-7f2708b0ad4b3a1728d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 40V, Negative-QTOF	splash10-056r-9310000000-5414877dcbeebc9dc89f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 10V, Positive-QTOF	splash10-0w29-0600090000-6d492b08835e905c1799	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 20V, Positive-QTOF	splash10-03di-2900000000-fe3534a5b5b1e19b99af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 40V, Positive-QTOF	splash10-01ot-9614000000-60375b9a96189f051bef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 10V, Negative-QTOF	splash10-0w30-0900780000-d8dec85f78a81eb977a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 20V, Negative-QTOF	splash10-0a6r-2101900000-4f7d3d43e5d35c71c303	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gemcitabine triphosphate 40V, Negative-QTOF	splash10-004i-9200200000-97f85eab49049dff3284	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Gemcitabine Action Pathway		Not Available
Gemcitabine Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130659

PDB ID

GTF

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Gemcitabine triphosphate (HMDB0060638)

MOL for HMDB0060638 (Gemcitabine triphosphate)

3D MOL for HMDB0060638 (Gemcitabine triphosphate)

3D SDF for HMDB0060638 (Gemcitabine triphosphate)

3D-SDF for HMDB0060638 (Gemcitabine triphosphate)

PDB for HMDB0060638 (Gemcitabine triphosphate)

3D PDB for HMDB0060638 (Gemcitabine triphosphate)

SMILES for HMDB0060638 (Gemcitabine triphosphate)

INCHI for HMDB0060638 (Gemcitabine triphosphate)

Structure for HMDB0060638 (Gemcitabine triphosphate)

3D Structure for HMDB0060638 (Gemcitabine triphosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra