Mrv1909 01032021502D          

 29 30  0  0  0  0            999 V2000
    1.1399   -2.2083    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -2.7894    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -0.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604   -1.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    1.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249   -2.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -1.7234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    3.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4724   -2.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5316   -3.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -2.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -1.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    1.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    2.3724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.9595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6504   -0.9595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7304   -0.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    0.3099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1654   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809   -1.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    2.6283    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  0  0  0  0
  1  9  1  6  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  1  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  2  0  0  0  0
  8 25  2  0  0  0  0
 10 26  2  0  0  0  0
 20 15  1  6  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 20  1  0  0  0  0
 22 24  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02549

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](OC(C)=O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1

> <INCHI_KEY>
UWSIAAWKEICIJY-IVZWLZJFSA-N

> <FORMULA>
C12H18N2O12P2

> <MOLECULAR_WEIGHT>
444.225

> <EXACT_MASS>
444.033497074

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.431474488113458

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20122620115173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.223292689333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2104032698561817

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717466279696292

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195686506228634

> <JCHEM_POLAR_SURFACE_AREA>
198.23

> <JCHEM_REFRACTIVITY>
86.30930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02549

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-O-Acetylthymidine-5'-diphosphate

> <SYNONYMS>
3'-O-Acetylthymidine 5'-(trihydrogen diphosphate)

$$$$