Mrv1909 12221902552D          

 26 27  0  0  0  0            999 V2000
    0.7529   -2.2084    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -2.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -1.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   -1.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0854   -2.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    3.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -3.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -2.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9722   -1.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    2.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -2.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -0.9597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0374   -0.9597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1174   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    0.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5525   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    2.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299   -3.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  1  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 16  4  1  1  0  0  0
  5 20  1  0  0  0  0
  6 21  2  0  0  0  0
  9 24  2  0  0  0  0
 19 13  1  6  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03641

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(P(O)(O)=O)P(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
COFNIXBQVWFHTR-SHYZEUOFSA-N

> <FORMULA>
C9H15N3O10P2

> <MOLECULAR_WEIGHT>
387.177

> <EXACT_MASS>
387.023266739

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.789255246595953

> <JCHEM_AVERAGE_POLARIZABILITY>
30.687786460798296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.28

> <JCHEM_LOGP>
-2.789129192999999

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.3961536090755735

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0643825178721722

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240321944393363

> <JCHEM_POLAR_SURFACE_AREA>
194.95999999999998

> <JCHEM_REFRACTIVITY>
74.75049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03641

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-deoxyuridine 5'-alpha,beta-imido-diphosphate

> <SYNONYMS>
2'-Deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine

$$$$