Mrv1909 01072022182D          

 27 28  0  0  0  0            999 V2000
   -0.0010   -1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.9067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3088   -0.9067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5637   -0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    0.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2288   -0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    1.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    2.4252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8962    3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6108    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.5742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582   -2.3279    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.0815    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5715   -2.8459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -3.1815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -3.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072   -2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8179   -2.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505   -2.9953    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -3.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -3.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  7 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
  3 16  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  1 27  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
DB04542

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(24-8)4-23-27(21,22)25-26(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
QOYVAFWJURKBJG-XLPZGREQSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4314724181105323

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42836125005796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-0.8440736686666659

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2106479713289704

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771920446589021

> <JCHEM_PKA_STRONGEST_BASIC>
-4.188442730666843

> <JCHEM_POLAR_SURFACE_AREA>
201.35999999999996

> <JCHEM_REFRACTIVITY>
83.4503

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04542

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00601

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zidovudine diphosphate

> <SYNONYMS>
3'-Azido-3'-deoxythymidine 5'-diphosphate; AZTDP

$$$$