Mrv0541 02231216122D          

 29 30  0  0  1  0            999 V2000
   -5.4851    3.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796    4.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592    4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    4.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0236    3.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031    3.3094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6511    3.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    3.5870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    3.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    3.9995    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6585    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9605    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    3.9995    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.2624    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3894    3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    3.9995    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5164    3.2850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    4.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837    2.7665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3706    2.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906    2.5950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1262    1.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  9  6  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 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
 11 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02431

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@@H](CO[P@](O)(=O)O[P@@](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+/m0/s1

> <INCHI_KEY>
InChIKey=PCDQPRRSZKQHHS-ZAKLUEHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71753350914323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
482.984511771

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N3O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,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>
-4.316183415363791

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MASS>
483.1563

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.518725448953277

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9112815682952728

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5361411171792835

> <JCHEM_POLAR_SURFACE_AREA>
268.2

> <JCHEM_REFRACTIVITY>
87.16350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytidine-5'-Triphosphate

$$$$