You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.

Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-02-26 19:03:54 UTC

Update Date

2022-03-07 03:17:36 UTC

HMDB ID

HMDB0059780

Secondary Accession Numbers

HMDB59780

Metabolite Identification

Common Name

1,N2-propanodeoxyguanosine

Description

1,N2-propanodeoxyguanosine belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others. These are compounds consisting of a purine linked to a ribose which lacks an hydroxyl group at position 2. 1,N2-propanodeoxyguanosine is a strong basic compound (based on its pKa). 1,N2-propanodeoxyguanosine is a potentially toxic compound.

Structure

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

HMDB0059780
     RDKit          3D
1,N2-propanodeoxyguanosine
 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2797    1.0128    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4921    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.3811    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.7253    2.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.3665    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.1923    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.7082    0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2380    0.1750   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    0.0124   -1.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0302   -1.1103   -1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.3410    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7168    0.8139    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.8591    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -0.8702    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.1916    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.6431   -0.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.5403   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.9845   -1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.9004   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    0.3000   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.1603    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.0413    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.5096    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.7198   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1817   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.2517   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    0.9214   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.9219   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -1.1424    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    1.2471    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.4726    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    2.3582    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -1.0778   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -1.8181   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.6290   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    1.2215   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879    0.3635   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.7691    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.0561    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 15  3  2  0
 22 17  1  0
 14  7  1  0
  5 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
  9 27  1  6
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
M  END


  Mrv0541 02261312032D          

 22 25  0  0  1  0            999 V2000
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6821   -1.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6821   -2.1195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8974   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6425   -3.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1032   -2.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  2 14  1  0  0  0  0
 15  6  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059780

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC1=NCCCN1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/t7-,8+,9+/m0/s1

> <INCHI_KEY>
HGYWFMCWAWUWRE-DJLDLDEBSA-N

> <FORMULA>
C13H17N5O4

> <MOLECULAR_WEIGHT>
307.3052

> <EXACT_MASS>
307.128054057

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.85034128632305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,6H,7H,8H,10H-pyrimido[1,2-a]purin-10-one

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.5572457493333334

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785109563726998

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886764263494921

> <JCHEM_PKA_STRONGEST_BASIC>
4.3703500832472715

> <JCHEM_POLAR_SURFACE_AREA>
112.21000000000001

> <JCHEM_REFRACTIVITY>
75.44470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H,6H,7H,8H-pyrimido[1,2-a]purin-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059780
     RDKit          3D
1,N2-propanodeoxyguanosine
 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2797    1.0128    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4921    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.3811    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.7253    2.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.3665    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.1923    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.7082    0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2380    0.1750   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    0.0124   -1.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0302   -1.1103   -1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.3410    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7168    0.8139    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.8591    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -0.8702    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.1916    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.6431   -0.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.5403   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.9845   -1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.9004   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    0.3000   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.1603    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.0413    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.5096    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.7198   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1817   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.2517   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    0.9214   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.9219   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -1.1424    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    1.2471    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.4726    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    2.3582    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -1.0778   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -1.8181   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.6290   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    1.2215   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879    0.3635   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.7691    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.0561    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 15  3  2  0
 22 17  1  0
 14  7  1  0
  5 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
  9 27  1  6
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
M  END

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.799   2.016   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.799  -0.476   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       7.275  -1.941   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.740  -2.416   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.740  -3.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.275  -4.432   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.799  -5.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.370  -3.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.986  -4.862   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.393  -4.235   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9    2                                                  
CONECT   15    6   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

COMPND    HMDB0059780
HETATM    1  O1  UNL     1      -3.280   1.013   2.347  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.621   0.492   1.411  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.177   0.381   1.572  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.304   0.725   2.553  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.918   0.366   2.120  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.826  -0.192   0.894  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.899  -0.708   0.083  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.238   0.175  -1.075  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.758   0.012  -1.162  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.030  -1.110  -1.975  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.100  -0.341   0.244  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.717   0.814   1.006  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.797   1.859   1.167  1.00  0.00           O  
HETATM   14  O4  UNL     1       3.007  -0.870   0.864  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.472  -0.192   0.537  1.00  0.00           C  
HETATM   16  N3  UNL     1      -1.152  -0.643  -0.621  1.00  0.00           N  
HETATM   17  C10 UNL     1      -2.572  -0.540  -0.793  1.00  0.00           C  
HETATM   18  N4  UNL     1      -3.120  -0.984  -1.900  1.00  0.00           N  
HETATM   19  C11 UNL     1      -4.553  -0.900  -2.118  1.00  0.00           C  
HETATM   20  C12 UNL     1      -5.106   0.300  -1.328  1.00  0.00           C  
HETATM   21  C13 UNL     1      -4.750   0.160   0.131  1.00  0.00           C  
HETATM   22  N5  UNL     1      -3.321   0.041   0.249  1.00  0.00           N  
HETATM   23  H1  UNL     1       1.832   0.510   2.680  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.644  -1.720  -0.347  1.00  0.00           H  
HETATM   25  H3  UNL     1       1.826  -0.182  -2.044  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.008   1.252  -0.898  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.242   0.921  -1.544  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.804  -1.922  -1.418  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.894  -1.142   0.226  1.00  0.00           H  
HETATM   30  H8  UNL     1       5.566   1.247   0.440  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.139   0.473   1.973  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.786   2.358   0.314  1.00  0.00           H  
HETATM   33  H11 UNL     1      -0.591  -1.078  -1.400  1.00  0.00           H  
HETATM   34  H12 UNL     1      -5.091  -1.818  -1.859  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.687  -0.629  -3.189  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.619   1.222  -1.705  1.00  0.00           H  
HETATM   37  H15 UNL     1      -6.188   0.363  -1.445  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.276  -0.769   0.487  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.151   1.056   0.647  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   22
CONECT    3    4   15   15
CONECT    4    5    5
CONECT    5    6   23
CONECT    6    7   15
CONECT    7    8   14   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28
CONECT   11   12   14   29
CONECT   12   13   30   31
CONECT   13   32
CONECT   15   16
CONECT   16   17   33
CONECT   17   18   18   22
CONECT   18   19
CONECT   19   20   34   35
CONECT   20   21   36   37
CONECT   21   22   38   39
END

HMDB0059780
     RDKit          3D
1,N2-propanodeoxyguanosine
 39 42  0  0  0  0  0  0  0  0999 V2000
   -3.2797    1.0128    2.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    0.4921    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    0.3811    1.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040    0.7253    2.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    0.3665    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.1923    0.8944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.7082    0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2380    0.1750   -1.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7576    0.0124   -1.1624 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0302   -1.1103   -1.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999   -0.3410    0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7168    0.8139    1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966    1.8591    1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0073   -0.8702    0.8644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4718   -0.1916    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.6431   -0.6212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.5403   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1201   -0.9845   -1.9000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533   -0.9004   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1064    0.3000   -1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    0.1603    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.0413    0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.5096    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6436   -1.7198   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -0.1817   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    1.2517   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422    0.9214   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8038   -1.9219   -1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -1.1424    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    1.2471    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.4726    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    2.3582    0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -1.0778   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -1.8181   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869   -0.6290   -3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188    1.2215   -1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1879    0.3635   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.7691    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    1.0561    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22  2  1  0
 15  3  2  0
 22 17  1  0
 14  7  1  0
  5 23  1  0
  7 24  1  6
  8 25  1  0
  8 26  1  0
  9 27  1  6
 10 28  1  0
 11 29  1  6
 12 30  1  0
 12 31  1  0
 13 32  1  0
 16 33  1  0
 19 34  1  0
 19 35  1  0
 20 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₇N₅O₄

Average Molecular Weight

307.3052

Monoisotopic Molecular Weight

307.128054057

IUPAC Name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H,4H,6H,7H,8H,10H-pyrimido[1,2-a]purin-10-one

Traditional Name

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H,6H,7H,8H-pyrimido[1,2-a]purin-10-one

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC1=NCCCN1C2=O

InChI Identifier

InChI=1S/C13H17N5O4/c19-5-8-7(20)4-9(22-8)18-6-15-10-11(18)16-13-14-2-1-3-17(13)12(10)21/h6-9,19-20H,1-5H2,(H,14,16)/t7-,8+,9+/m0/s1

InChI Key

HGYWFMCWAWUWRE-DJLDLDEBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nucleoside and nucleotide analogues. These are analogues of nucleosides and nucleotides. These include phosphonated nucleosides, C-glycosylated nucleoside bases, analogues where the sugar unit is a pyranose, and carbocyclic nucleosides, among others.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Nucleoside and nucleotide analogues

Sub Class

Not Available

Direct Parent

Nucleoside and nucleotide analogues

Alternative Parents

Substituents

Imidazopyrimidine
Purine
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
N-substituted imidazole
Azole
Imidazole
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Guanidine
Secondary alcohol
Carboximidamide
Organoheterocyclic compound
Organic 1,3-dipolar compound
Azacycle
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Oxacycle
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0059780)
extracellular (HMDB: HMDB0059780)

Process

Not Available

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	13.1 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-0.56	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.44 m³·mol⁻¹	ChemAxon
Polarizability	30.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	166.169	31661259
DarkChem	[M-H]-	166.167	31661259
DeepCCS	[M+H]+	162.015	30932474
DeepCCS	[M-H]-	159.619	30932474
DeepCCS	[M-2H]-	193.228	30932474
DeepCCS	[M+Na]+	168.306	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	174.0	32859911
AllCCS	[M-H]-	172.0	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,N2-propanodeoxyguanosine	OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC1=NCCCN1C2=O	4216.6	Standard polar	33892256
1,N2-propanodeoxyguanosine	OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC1=NCCCN1C2=O	2386.3	Standard non polar	33892256
1,N2-propanodeoxyguanosine	OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC1=NCCCN1C2=O	3168.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,N2-propanodeoxyguanosine,1TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2NC2=NCCCN2C3=O)C[C@@H]1O	3024.0	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,1TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2NC2=NCCCN2C3=O)O[C@@H]1CO	3026.8	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,1TMS,isomer #3	C[Si](C)(C)N1C2=NCCCN2C(=O)C2=C1N([C@H]1C[C@H](O)[C@@H](CO)O1)C=N2	2817.8	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,2TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2NC2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C	2936.6	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,2TMS,isomer #2	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O	2796.3	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C2=NCCCN2C3=O)O[C@@H]1CO	2805.1	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C	2799.9	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C	2929.9	Standard non polar	33892256
1,N2-propanodeoxyguanosine,3TMS,isomer #1	C[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C	4830.3	Standard polar	33892256
1,N2-propanodeoxyguanosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2NC2=NCCCN2C3=O)C[C@@H]1O	3196.1	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2NC2=NCCCN2C3=O)O[C@@H]1CO	3194.3	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C2=NCCCN2C(=O)C2=C1N([C@H]1C[C@H](O)[C@@H](CO)O1)C=N2	2968.5	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2NC2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3288.9	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O	3100.8	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C2=NCCCN2C3=O)O[C@@H]1CO	3086.3	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3233.0	Semi standard non polar	33892256
1,N2-propanodeoxyguanosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	3644.9	Standard non polar	33892256
1,N2-propanodeoxyguanosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C2=NCCCN2C3=O)C[C@@H]1O[Si](C)(C)C(C)(C)C	4710.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,N2-propanodeoxyguanosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8290000000-bfc14831b742eb8e37c4	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,N2-propanodeoxyguanosine GC-MS (2 TMS) - 70eV, Positive	splash10-0ums-9857200000-9b35b7ccff2f44b6e0f7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,N2-propanodeoxyguanosine 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 - 1,N2-propanodeoxyguanosine 10V, Positive-QTOF	splash10-0006-0901000000-9921a04eeaaca3a58cb0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 20V, Positive-QTOF	splash10-0006-1900000000-700047867b2b531ea2b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 40V, Positive-QTOF	splash10-0006-1900000000-3808231cf0eab59713e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 10V, Negative-QTOF	splash10-0a4i-0359000000-7a2bb50c954cc593ce30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 20V, Negative-QTOF	splash10-0006-1970000000-3a7e318d5387efbb6158	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 40V, Negative-QTOF	splash10-0006-9800000000-9e56fa4e69139bced083	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 10V, Positive-QTOF	splash10-0006-0900000000-0a42f160c420a0e0a836	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 20V, Positive-QTOF	splash10-0006-0900000000-0a42f160c420a0e0a836	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 40V, Positive-QTOF	splash10-0006-2900000000-fbaae5933d730cb95de1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 10V, Negative-QTOF	splash10-0a4l-0429000000-8d4d695b78bcf97cee5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 20V, Negative-QTOF	splash10-0006-0931000000-d402e6f2d71ae5718643	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,N2-propanodeoxyguanosine 40V, Negative-QTOF	splash10-06sl-2930000000-74c15f7c29faf2334fdc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

5485205

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 1,N2-propanodeoxyguanosine (HMDB0059780)

MOL for HMDB0059780 (1,N2-propanodeoxyguanosine)

3D MOL for HMDB0059780 (1,N2-propanodeoxyguanosine)

3D SDF for HMDB0059780 (1,N2-propanodeoxyguanosine)

3D-SDF for HMDB0059780 (1,N2-propanodeoxyguanosine)

PDB for HMDB0059780 (1,N2-propanodeoxyguanosine)

3D PDB for HMDB0059780 (1,N2-propanodeoxyguanosine)

SMILES for HMDB0059780 (1,N2-propanodeoxyguanosine)

INCHI for HMDB0059780 (1,N2-propanodeoxyguanosine)

Structure for HMDB0059780 (1,N2-propanodeoxyguanosine)

3D Structure for HMDB0059780 (1,N2-propanodeoxyguanosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra