Mrv0541 02231215442D          

 43 47  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0098   -1.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -2.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -3.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0728   -2.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2689    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3453   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -2.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5701   -2.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -1.9431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8476   -1.1895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2601   -0.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -1.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4751   -0.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -0.8341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8397   -1.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612   -1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9902   -2.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2451   -2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521   -3.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6041   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4111   -2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3492   -1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422   -1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2873   -0.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403   -1.2945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728   -0.8096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  6  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 25 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  2  0  0  0  0
 16 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  1  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](O[P@@](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+/m0/s1

> <INCHI_KEY>
InChIKey=FZCSEXOMUJFOHQ-GSYYSYIHSA-N

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
54.897045114798914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
653.088386189

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H25N7O15P2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-2-{[({[(2S,3R,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

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-7.263924985755295

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
653.3872

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.8265423248707044

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8306789197660445

> <JCHEM_PKA_STRONGEST_BASIC>
4.938874098979997

> <JCHEM_POLAR_SURFACE_AREA>
320.69999999999993

> <JCHEM_REFRACTIVITY>
133.72799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-2-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate

$$$$