Mrv1909 12041922232D          

 22 23  0  0  0  0            999 V2000
    0.1148    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -0.1695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1620   -0.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.4390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2419   -1.4390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2583    0.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -3.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -2.3054    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679   -2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969   -0.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2938   -0.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    3.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -2.1064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -1.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -1.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  1  1  0  0  0  0
  7  3  1  1  0  0  0
  3  4  1  0  0  0  0
  4 11  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
 16 10  1  0  0  0  0
  9 15  1  1  0  0  0
  9 10  1  0  0  0  0
 10 19  1  6  0  0  0
 20 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  6  0  0  0
  2 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01995

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1

> <INCHI_KEY>
NJQONZSFUKNYOY-JXOAFFINSA-N

> <FORMULA>
C10H16N3O8P

> <MOLECULAR_WEIGHT>
337.2231

> <EXACT_MASS>
337.067501015

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.03626696897483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-2.492400406146867

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257051395022012

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1551705661763756

> <JCHEM_PKA_STRONGEST_BASIC>
4.298227421778581

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
69.7748

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01995

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methylcytidine 5'-monophosphate

> <SYNONYMS>
5-methyl-CMP; 5-methylcytidine-5'-monophosphate; 5-methylcytidylic acid

$$$$