Mrv0541 02231218192D          

 29 30  0  0  1  0            999 V2000
    2.0728    0.1685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8634    0.4296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8321   -0.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4821   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597    0.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0071   -0.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3168   -1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693    0.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3171   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6359   -0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    1.2031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -0.1478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790   -0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609    0.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -0.1443    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -0.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    0.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7471   -0.1410    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687   -0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505    0.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
  7  8  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02431

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
PCDQPRRSZKQHHS-XVFCMESISA-N

> <FORMULA>
C9H16N3O14P3

> <MOLECULAR_WEIGHT>
483.1563

> <EXACT_MASS>
482.984511771

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.429523833750468

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87464665037284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-3.8559133286199447

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.4899803295541885

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8906279444189122

> <JCHEM_PKA_STRONGEST_BASIC>
4.340383217038065

> <JCHEM_POLAR_SURFACE_AREA>
268.19999999999993

> <JCHEM_REFRACTIVITY>
87.16349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02431

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01053

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Triphosphate

$$$$