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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:55:29 UTC

Update Date

2021-09-14 14:57:50 UTC

HMDB ID

HMDB0060728

Secondary Accession Numbers

HMDB0061724
HMDB60728
HMDB61724

Metabolite Identification

Common Name

2',3'-Dideoxyadenosine-5-triphosphate

Description

2',3'-Dideoxyadenosine-5-triphosphate, also known as DDATP or 2',3'-dideoxy-ATP, belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3. 2',3'-Dideoxyadenosine-5-triphosphate is a strong basic compound (based on its pKa). 2',3'-Dideoxyadenosine-5-triphosphate is a metabolite of didanosine. Didanosine (2',3'-dideoxyinosine, ddI, DDI) is sold under the trade names Videx and Videx EC. It is a reverse transcriptase inhibitor, effective against HIV and used in combination with other antiretroviral drug therapy as part of highly active antiretroviral therapy (HAART) (Wikipedia).

Structure

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


  Mrv1652305301916492D          

 29 31  0  0  0  0            999 V2000
10000.2557 9999.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9693 9999.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6830 9999.5570    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.4048 9999.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1185 9999.5691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.8341 9999.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5457 9999.5691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.9582 9998.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.545710000.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.3707 9999.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.706010000.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.531010000.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.270510000.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.095510000.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8681 9999.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4556 9998.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2806 9998.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5355 9999.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.594410000.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4876 9999.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.401410000.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.824910000.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3751 9999.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1202 9998.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6722 9998.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4791 9998.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7340 9999.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1820 9999.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2021 9999.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18  1  1  6  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 19 28  1  0  0  0  0
 27 20  1  0  0  0  0
 29 16  1  0  0  0  0
 15 29  1  0  0  0  0
 29 20  1  6  0  0  0
M  END

HMDB0060728
     RDKit          3D
2',3'-Dideoxyadenosine-5-triphosphate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -7.6194    0.2463    2.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416   -0.0241    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368   -0.4929    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.7635   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -0.5533   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.0841    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845    0.1830    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    0.6359    2.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.6427    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.2060    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.0385   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8012    1.3436   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.8188   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.5703   -1.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0090   -0.9243   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.0094   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.2642    0.3993 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8312    1.0480    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.9351    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.3644   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -1.3803   -0.5540 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9700   -2.5811   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -1.5358    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -0.0036   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    0.8337   -0.2689 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3799    0.1223    1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    0.9417   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    2.4148    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.5684   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403   -0.4655    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8837    1.2432    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417   -1.1413   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.9532    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6141   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.8943   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.9097   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    1.4449   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    0.7016   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.3281   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.9652   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.7670   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -1.8139    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -1.8612    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731    1.8957   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    2.4743    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
  7  2  1  0
 29 11  1  0
 10  6  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 19 42  1  0
 23 43  1  0
 27 44  1  0
 28 45  1  0
M  END


  Mrv1652305301916492D          

 29 31  0  0  0  0            999 V2000
10000.2557 9999.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.9693 9999.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.6830 9999.5570    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10002.4048 9999.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1185 9999.5691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10003.8341 9999.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.5457 9999.5691    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10004.9582 9998.8547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.545710000.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.3707 9999.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.706010000.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.531010000.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.270510000.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.095510000.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8681 9999.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4556 9998.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2806 9998.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5355 9999.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.594410000.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4876 9999.5611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.401410000.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.824910000.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3751 9999.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1202 9998.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6722 9998.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4791 9998.4410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7340 9999.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.1820 9999.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2021 9999.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 18  1  0  0  0  0
 18  1  1  6  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 23  1  0  0  0  0
 19 28  1  0  0  0  0
 27 20  1  0  0  0  0
 29 16  1  0  0  0  0
 15 29  1  0  0  0  0
 29 20  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060728

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

> <INCHI_KEY>
OAKPWEUQDVLTCN-NKWVEPMBSA-N

> <FORMULA>
C10H16N5O11P3

> <MOLECULAR_WEIGHT>
475.1822

> <EXACT_MASS>
475.005915915

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29257995594887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-4.2023291799812625

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5156350384836674

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8954751005629595

> <JCHEM_PKA_STRONGEST_BASIC>
4.030864531331444

> <JCHEM_POLAR_SURFACE_AREA>
238.66999999999996

> <JCHEM_REFRACTIVITY>
93.5097

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060728
     RDKit          3D
2',3'-Dideoxyadenosine-5-triphosphate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -7.6194    0.2463    2.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416   -0.0241    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368   -0.4929    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.7635   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -0.5533   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.0841    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845    0.1830    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    0.6359    2.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.6427    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.2060    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.0385   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8012    1.3436   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.8188   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.5703   -1.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0090   -0.9243   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.0094   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.2642    0.3993 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8312    1.0480    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.9351    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.3644   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -1.3803   -0.5540 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9700   -2.5811   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -1.5358    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -0.0036   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    0.8337   -0.2689 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3799    0.1223    1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    0.9417   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    2.4148    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.5684   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403   -0.4655    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8837    1.2432    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417   -1.1413   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.9532    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6141   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.8943   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.9097   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    1.4449   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    0.7016   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.3281   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.9652   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.7670   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -1.8139    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -1.8612    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731    1.8957   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    2.4743    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
  7  2  1  0
 29 11  1  0
 10  6  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 19 42  1  0
 23 43  1  0
 27 44  1  0
 28 45  1  0
M  END

HEADER    PROTEIN                                 30-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-19         0                                  
HETATM    1  C   UNK     0    8667.1448665.840   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8668.4768665.068   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0    8669.8088665.840   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0    8671.1568665.094   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0    8672.4888665.862   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0    8673.8248665.094   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0    8675.1528665.862   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0    8675.9228664.529   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8675.1528667.404   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8676.6928665.862   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8671.7188667.196   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8673.2588667.196   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8669.0388667.173   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8670.5788667.173   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8664.5548665.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8663.7848663.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.3248663.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8665.8008665.085   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8660.3108667.699   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0    8661.9778665.847   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8661.8168667.379   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8657.0068667.190   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8658.0348666.045   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0    8657.5588664.581   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0    8658.5888663.436   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0    8660.0948663.757   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0    8660.5708665.221   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8659.5408666.365   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8663.3118665.077   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13   14                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   11   12                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15   18   29                                                       
CONECT   16   17   29                                                       
CONECT   17   16   18                                                       
CONECT   18   17   15    1                                                  
CONECT   19   21   28                                                       
CONECT   20   21   27   29                                                  
CONECT   21   19   20                                                       
CONECT   22   23                                                            
CONECT   23   28   24   22                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   28   26   20                                                  
CONECT   28   27   23   19                                                  
CONECT   29   16   15   20                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0060728
HETATM    1  N1  UNL     1      -7.619   0.246   2.374  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.842  -0.024   1.224  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.437  -0.493   0.123  1.00  0.00           N  
HETATM    4  C2  UNL     1      -6.729  -0.763  -0.996  1.00  0.00           C  
HETATM    5  N3  UNL     1      -5.401  -0.553  -0.990  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.732  -0.084   0.078  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.485   0.183   1.208  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.586   0.636   2.123  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.357   0.643   1.578  1.00  0.00           C  
HETATM   10  N5  UNL     1      -3.420   0.206   0.326  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.391   0.039  -0.638  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.801   1.344  -1.135  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.541   0.819  -1.837  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.424  -0.570  -1.247  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.009  -0.924  -0.930  1.00  0.00           C  
HETATM   16  O1  UNL     1       1.500   0.009  -0.041  1.00  0.00           O  
HETATM   17  P1  UNL     1       3.091  -0.264   0.399  1.00  0.00           P  
HETATM   18  O2  UNL     1       3.831   1.048   0.347  1.00  0.00           O  
HETATM   19  O3  UNL     1       3.119  -0.935   1.944  1.00  0.00           O  
HETATM   20  O4  UNL     1       3.793  -1.364  -0.694  1.00  0.00           O  
HETATM   21  P2  UNL     1       5.475  -1.380  -0.554  1.00  0.00           P  
HETATM   22  O5  UNL     1       5.970  -2.581  -1.350  1.00  0.00           O  
HETATM   23  O6  UNL     1       5.971  -1.536   1.050  1.00  0.00           O  
HETATM   24  O7  UNL     1       6.085  -0.004  -1.281  1.00  0.00           O  
HETATM   25  P3  UNL     1       7.160   0.834  -0.269  1.00  0.00           P  
HETATM   26  O8  UNL     1       7.380   0.122   1.034  1.00  0.00           O  
HETATM   27  O9  UNL     1       8.676   0.942  -1.041  1.00  0.00           O  
HETATM   28  O10 UNL     1       6.597   2.415   0.026  1.00  0.00           O  
HETATM   29  O11 UNL     1      -1.231  -0.568  -0.110  1.00  0.00           O  
HETATM   30  H1  UNL     1      -7.940  -0.465   3.053  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.884   1.243   2.541  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.242  -1.141  -1.869  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.452   0.953   2.072  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.702  -0.614  -1.482  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.454   1.894  -1.805  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.477   1.910  -0.234  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.331   1.445  -1.613  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.753   0.702  -2.916  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.884  -1.328  -1.942  1.00  0.00           H  
HETATM   40  H11 UNL     1       1.141  -1.965  -0.637  1.00  0.00           H  
HETATM   41  H12 UNL     1       1.578  -0.767  -1.893  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.639  -1.814   1.874  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.238  -1.861   1.607  1.00  0.00           H  
HETATM   44  H15 UNL     1       8.973   1.896  -1.076  1.00  0.00           H  
HETATM   45  H16 UNL     1       6.222   2.474   0.933  1.00  0.00           H  
CONECT    1    2   30   31
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   32
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   33
CONECT   10   11
CONECT   11   12   29   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   29   39
CONECT   15   16   40   41
CONECT   16   17
CONECT   17   18   18   19   20
CONECT   19   42
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   43
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   44
CONECT   28   45
END

HMDB0060728
     RDKit          3D
2',3'-Dideoxyadenosine-5-triphosphate
 45 47  0  0  0  0  0  0  0  0999 V2000
   -7.6194    0.2463    2.3743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8416   -0.0241    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4368   -0.4929    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -0.7635   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4007   -0.5533   -0.9903 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.0841    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4845    0.1830    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864    0.6359    2.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.6427    1.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    0.2060    0.3264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.0385   -0.6381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8012    1.3436   -1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    0.8188   -1.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.5703   -1.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0090   -0.9243   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5003    0.0094   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914   -0.2642    0.3993 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.8312    1.0480    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.9351    1.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.3644   -0.6944 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -1.3803   -0.5540 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.9700   -2.5811   -1.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9712   -1.5358    1.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -0.0036   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    0.8337   -0.2689 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.3799    0.1223    1.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762    0.9417   -1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    2.4148    0.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -0.5684   -0.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403   -0.4655    3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8837    1.2432    2.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2417   -1.1413   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4518    0.9532    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.6141   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.8943   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.9097   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    1.4449   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528    0.7016   -2.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.3281   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408   -1.9652   -0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.7670   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -1.8139    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2383   -1.8612    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9731    1.8957   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224    2.4743    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 14 29  1  0
  7  2  1  0
 29 11  1  0
 10  6  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  9 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 15 40  1  0
 15 41  1  0
 19 42  1  0
 23 43  1  0
 27 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2',3'-Dideoxyadenosine-5-triphosphoric acid	Generator
DDATP	HMDB
2',3'-Dideoxy-ATP	HMDB
2',3'-Dideoxyadenosine triphosphate	HMDB
Dideoxyadenosine triphosphoric acid	HMDB
2',3'-Dideoxyadenosine 5'-(tetrahydrogen triphosphate)	HMDB
2',3'-Dideoxyadenosine 5'-triphosphate	HMDB
2',3'-DdATP	HMDB
2’,3’-dideoxy-ATP	HMDB
2’,3’-dideoxyadenosine 5’-(tetrahydrogen triphosphate)	HMDB
2’,3’-dideoxyadenosine 5’-triphosphate	HMDB
2’,3’-dideoxyadenosine triphosphate	HMDB
2’,3’-ddatp	HMDB
Dideoxyadenosine triphosphate	HMDB

Chemical Formula

C₁₀H₁₆N₅O₁₁P₃

Average Molecular Weight

475.1822

Monoisotopic Molecular Weight

475.005915915

IUPAC Name

({[({[(2S,5R)-5-(6-amino-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

Traditional Name

({[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

CAS Registry Number

24027-80-3

SMILES

NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

InChI Identifier

InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1

InChI Key

OAKPWEUQDVLTCN-NKWVEPMBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2',3'-dideoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at positions 2 and 3.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2',3'-dideoxyribonucleoside triphosphates

Alternative Parents

Substituents

Purine 2',3'-dideoxyribonucleoside triphosphate
Purine 2',3'-dideoxyribonucleoside
Purine nucleoside
6-aminopurine
Imidazopyrimidine
Purine
Aminopyrimidine
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Imidolactam
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0061724)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Didanosine Action Pathway (PathBank: SMP0000739)

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	3.05 g/L	ALOGPS
logP	-0.44	ALOGPS
logP	-4.2	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	4.03	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	238.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.51 m³·mol⁻¹	ChemAxon
Polarizability	36.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.338	30932474
DeepCCS	[M-H]-	168.917	30932474
DeepCCS	[M-2H]-	204.739	30932474
DeepCCS	[M+Na]+	180.903	30932474
AllCCS	[M+H]+	194.6	32859911
AllCCS	[M+H-H2O]+	192.5	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.2	32859911
AllCCS	[M+HCOO]-	186.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	3.02 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6796 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	930.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	158.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	323.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	350.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	697.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	579.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	239.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	557.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	660.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	452.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxyadenosine-5-triphosphate	NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	4668.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate	NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	2952.3	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate	NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1	4027.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	3820.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	3613.4	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	6664.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3825.9	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3638.4	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #2	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6770.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3808.0	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3622.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6684.4	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	3837.3	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	3619.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	6895.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3750.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3673.0	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	6134.9	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C	3732.3	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C	3658.4	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C	6120.2	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	3793.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	3694.5	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #3	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	6147.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3726.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3676.6	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6169.9	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3788.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3714.4	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #5	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	6179.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3735.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3645.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6160.5	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3762.2	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3698.9	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	6190.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	3786.4	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	3745.6	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TMS,isomer #8	C[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C	6343.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C	3696.2	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C	3672.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #1	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C	5760.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3737.6	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3774.9	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #10	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	5780.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3756.5	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	3746.3	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O)O1	5626.2	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3701.9	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3647.3	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5781.0	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3745.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	3730.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C)O1	5693.9	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	3749.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	3782.0	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #5	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	5729.0	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3697.4	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3653.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	5804.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3739.5	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3747.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #7	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	5681.0	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3735.6	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3802.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #8	C[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	5704.5	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3743.9	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3711.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TMS,isomer #9	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	5721.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3714.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3606.2	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #1	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	5453.8	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3765.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	3741.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #2	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)O1	5248.7	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3723.5	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	3796.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C)OP(=O)(O)O	5193.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3768.3	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3706.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #4	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	5301.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)O[Si](C)(C)C	3732.4	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)O[Si](C)(C)C	3774.6	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #5	C[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)O[Si](C)(C)C	5305.2	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3761.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	3720.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #6	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O1	5277.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3723.6	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3789.4	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #7	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	5249.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3724.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3754.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,4TMS,isomer #8	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	5328.0	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	3797.5	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	3685.6	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #1	C[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4835.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)O[Si](C)(C)C	3761.3	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)O[Si](C)(C)C	3746.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #2	C[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)O[Si](C)(C)C	4817.0	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3764.2	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3716.6	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #3	C[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4893.2	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3756.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	3728.5	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,5TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)O1	4838.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	4047.6	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	3782.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	6720.4	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	4051.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3798.5	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6817.8	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	4037.9	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3790.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6736.8	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	4043.0	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	3803.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1	6754.2	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4177.4	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3958.9	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	6244.0	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C(C)(C)C	4162.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C(C)(C)C	3951.9	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C(C)(C)C	6228.8	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	4172.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	4019.0	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)OP(=O)(O)O)O1	6197.5	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #4	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	4163.7	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #4	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3963.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #4	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6266.5	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	4177.0	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	4032.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O)O1	6205.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #6	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	4166.6	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #6	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	3922.3	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #6	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	6278.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4150.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	4032.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)O1	6234.9	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	4182.0	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	4082.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)[Si](C)(C)C(C)(C)C	6234.1	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C(C)(C)C	4259.1	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C(C)(C)C	4040.5	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)O[Si](C)(C)C(C)(C)C	5877.4	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1	4266.6	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1	4227.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1	5840.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4303.0	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4173.6	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	5765.9	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4268.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4002.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5942.6	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4293.0	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4170.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	5845.8	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	4280.3	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	4221.8	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1)OP(=O)(O)OP(=O)(O)O	5801.4	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #6	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	4258.5	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #6	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	4009.5	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #6	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]1CC[C@H](N2C=NC3=C(N)N=CN=C32)O1	5933.8	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4291.9	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4183.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	5806.3	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1	4283.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1	4237.1	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OP(=O)(OP(=O)(O)O)OP(=O)(O)OC[C@@H]1CC[C@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)O1	5751.5	Standard polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4293.8	Semi standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	4135.7	Standard non polar	33892256
2',3'-Dideoxyadenosine-5-triphosphate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2[C@H]1CC[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)O1	5885.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054k-9575100000-42be4427da05e26483ed	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2',3'-Dideoxyadenosine-5-triphosphate 10V, Positive-QTOF	splash10-000i-0911100000-d76b4a94b9c69db119ff	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate 20V, Positive-QTOF	splash10-000i-0900000000-e2799f4a40f49f84b423	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate 40V, Positive-QTOF	splash10-000i-1900000000-9a5ab86eeb22480831fb	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate 10V, Negative-QTOF	splash10-00di-0120900000-18b657b7a04d8a549b32	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate 20V, Negative-QTOF	splash10-0569-9880100000-a205f6cf9355582bfe47	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2',3'-Dideoxyadenosine-5-triphosphate 40V, Negative-QTOF	splash10-004i-9200000000-bfa06fc50b2d3a56d934	2017-07-26	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
Didanosine Action 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

DB02189

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

65304

PDB ID

Not Available

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 2',3'-Dideoxyadenosine-5-triphosphate (HMDB0060728)

MOL for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

3D MOL for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

3D SDF for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

3D-SDF for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

PDB for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

3D PDB for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

SMILES for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

INCHI for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

Structure for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

3D Structure for HMDB0060728 (2',3'-Dideoxyadenosine-5-triphosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra