Mrv1652309042000172D          

 23 25  0  0  1  0            999 V2000
    2.8984    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    4.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    4.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    2.5320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1674    1.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4368    1.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4693    3.1593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    5.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595   -0.3024    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -0.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -1.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 15  1  0  0  0  0
 15  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
 11 18  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00506

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1

> <INCHI_KEY>
LTFMZDNNPPEQNG-KVQBGUIXSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.716968922692246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-2.7667401216018925

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.24979173848865

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2138332245786456

> <JCHEM_PKA_STRONGEST_BASIC>
2.6193924678211005

> <JCHEM_POLAR_SURFACE_AREA>
181.51999999999998

> <JCHEM_REFRACTIVITY>
73.5499

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyguanylate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00506

> <GENERIC_NAME>
dGMP

> <SYNONYMS>
2-deoxyguanosine 5-monophosphate; 2-deoxyguanosine 5-phosphate; 2'-Deoxy-5'-GMP; 2'-Deoxy-5'-guanylate; 2'-Deoxy-5'-guanylic acid; 2'-Deoxy-GMP; 2'-deoxy-Guanosine 5'-(dihydrogen phosphate); 2'-deoxy-Guanosine 5'-phosphate; 2'-deoxy-Guanosine phosphate; 2'-Deoxyguanosine 5'-monophosphate; 2'-Deoxyguanosine 5'-monophosphic acid; 2'-Deoxyguanosine 5'-phosphate; 2'-Deoxyguanosine 5'-phosphoric acid; 2'-Deoxyguanosine 5'MP; 2'-deoxyguanosine-5'-phosphate; 2'-Deoxyguanylate; 2'-Deoxyguanylic acid; 2'-dG-5'-MP; 2'-dGMP; 5'-Deoxyguanylic acid; 5'-DGMP; 5'-Guanylic acid, 2'-deoxy-; Deoxy GMP; Deoxy-GMP; Deoxyguanosine 5'-monophosphate; Deoxyguanosine 5'-phosphate; deoxyguanosine monophosphate; deoxyguanosine-phosphate; deoxyguanylic acid; dGMP; DGP; guanine riboside; Guanosine, 2'-deoxy-, 5'-(dihydrogen phosphate); Guanosine, 2'-deoxy-, 5'-phosphoric acid

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