Mrv1909 11151919312D          

 43 47  0  0  0  0            999 V2000
    1.1628   -2.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    0.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2748   -1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142   -3.3104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -3.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198   -3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -4.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6172   -1.8004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2146   -1.8004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8628   -0.9984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1956   -0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -0.9984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1854   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -2.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832   -1.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    0.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5925   -0.4966    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -0.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1707    0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6083    0.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    0.9665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9138    1.7516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6036    2.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    1.7516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9791    2.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978    1.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    1.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    3.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379    2.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5407    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    2.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    2.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.1597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4813    3.3525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    4.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5 21  2  0  0  0  0
  4  5  1  0  0  0  0
 12  1  1  6  0  0  0
 22 23  2  0  0  0  0
 18 22  1  0  0  0  0
 13 12  1  0  0  0  0
 22 24  1  0  0  0  0
  5  6  1  0  0  0  0
 22 25  1  0  0  0  0
  6  7  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  0  0  0  0
  2  3  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 16 13  1  0  0  0  0
 31 32  1  1  0  0  0
  8  9  2  0  0  0  0
 32 33  1  0  0  0  0
 28 25  1  6  0  0  0
 34 39  1  0  0  0  0
 16 17  1  1  0  0  0
  2  7  1  0  0  0  0
 17 18  1  0  0  0  0
 10  8  1  0  0  0  0
 34 37  2  0  0  0  0
 38 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 13 19  1  6  0  0  0
 14  2  1  1  0  0  0
  8 19  1  0  0  0  0
  3  4  2  0  0  0  0
  7 20  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  1  0  0  0
  8 11  1  0  0  0  0
 35 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01792

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N2C=CC(=O)NC2=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1

> <INCHI_KEY>
FZCSEXOMUJFOHQ-KPKSGTNCSA-N

> <FORMULA>
C19H25N7O15P2

> <MOLECULAR_WEIGHT>
653.3872

> <EXACT_MASS>
653.088386189

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.773023008737404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-2-{[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
-6.372839763532557

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
0.8958376441720506

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8311693649451896

> <JCHEM_PKA_STRONGEST_BASIC>
4.8784235086489165

> <JCHEM_POLAR_SURFACE_AREA>
320.69999999999993

> <JCHEM_REFRACTIVITY>
133.728

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01792

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00547

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenylyl-(3'-5')-uridine 3'-monophosphate

> <SYNONYMS>
Adenylyl-(3'-5')-3'-uridylic acid; Adenylyl-3'-5'-phospho-uridine-3'-monophosphate

$$$$