Mrv1652305211704592D          

 22 22  0  0  0  0            999 V2000
    1.5314   -0.0374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -0.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5314    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    1.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -1.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1562    0.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    1.1918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5188   -0.4625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2563   -1.2459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9565   -0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.6127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5314    1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438   -1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565    0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    1.2043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    1.6501    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8 15  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12 11  1  0  0  0  0
  9 13  1  1  0  0  0
 14  3  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 17  8  2  0  0  0  0
  5 18  1  6  0  0  0
 19  8  1  0  0  0  0
 20 12  1  0  0  0  0
 10 21  1  6  0  0  0
 12  4  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  2  16  -1  22   1
M  END
> <DATABASE_ID>
DBSALT002393

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)([O-])=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N3O8P.Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7-,8-;/m1./s1

> <INCHI_KEY>
AJCAHIYEOVKFDR-IAIGYFSYSA-M

> <FORMULA>
C9H13N3NaO8P

> <MOLECULAR_WEIGHT>
345.18

> <EXACT_MASS>
345.03379567

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.534829054392404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium [(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-3.1532002531788748

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.25132029166282

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2475570725319463

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15235666212462473

> <JCHEM_POLAR_SURFACE_AREA>
177.97

> <JCHEM_REFRACTIVITY>
64.296

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002393

> <NAME>
Cytidine 5'-Monophosphate Disodium Salt

> <DRUG_DRUGBANK_ID>
DB03403

> <DRUG_NAME>
Cytidine-5'-Monophosphate

> <UNII>
383W8FIS5C

$$$$