Mrv1652309152017312D          

 28 29  0  0  0  0            999 V2000
   -3.5255    0.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571   -1.5453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -0.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    1.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6689    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268   -1.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -0.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0937    0.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8388    0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    0.8812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7588    0.0965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0984    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -0.3068    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559   -1.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 14  1  0  0  0  0
 13 14  1  0  0  0  0
  1  9  2  0  0  0  0
 16 14  1  1  0  0  0
 19  3  1  1  0  0  0
 18  4  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 24  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000219

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
RGWHQCVHVJXOKC-SHYZEUOFSA-N

> <FORMULA>
C9H16N3O13P3

> <MOLECULAR_WEIGHT>
467.1569

> <EXACT_MASS>
466.989597149

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.20574260956348

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-3.2940417321574436

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.533823586949926

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9942092425522997

> <JCHEM_PKA_STRONGEST_BASIC>
0.21057719048859547

> <JCHEM_POLAR_SURFACE_AREA>
247.96999999999994

> <JCHEM_REFRACTIVITY>
85.6528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dCTP

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00998

> <GENERIC_NAME>
dCTP

$$$$