Mrv1652305221920232D          

 29 30  0  0  0  0            999 V2000
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -0.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   -1.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1414   -0.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3460    0.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4466   -1.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507   -0.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8163   -0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118   -1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3964   -1.1829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -0.5887    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.8858    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 23  3  1  0  0  0  0
 24  4  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012833

> <DATABASE_NAME>
foodb

> <SMILES>
OC1C(O)C(OC1COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=CC(=N)N=C1O

> <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)

> <INCHI_KEY>
PCDQPRRSZKQHHS-UHFFFAOYSA-N

> <FORMULA>
C9H16N3O14P3

> <MOLECULAR_WEIGHT>
483.1563

> <EXACT_MASS>
482.984511771

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.393233310797925

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-4.2504901270049515

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.763134812054705

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8853033970474264

> <JCHEM_PKA_STRONGEST_BASIC>
2.2392411070612828

> <JCHEM_POLAR_SURFACE_AREA>
269.19

> <JCHEM_REFRACTIVITY>
98.57599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[3,4-dihydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012833

> <GENERIC_NAME>
Cytidine 5'-triphosphate

$$$$