Mrv0541 02231216562D          

 39 43  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
    2.5868   -3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -4.1152    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0571   -4.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -3.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -5.0714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5168   -4.5193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4305   -3.6988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312   -4.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9849   -4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -5.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0597   -5.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -5.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8267   -6.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -7.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -7.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -7.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -8.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -7.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017   -6.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -5.8250    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
    0.7403   -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
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03447

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=QARCCHXXGAIRFS-YZCDDZTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.01053745744973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
573.122055779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N7O12P

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-6.233301255259837

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MASS>
573.4073

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.70039023098253

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8209502683043368

> <JCHEM_PKA_STRONGEST_BASIC>
4.988727488974789

> <JCHEM_POLAR_SURFACE_AREA>
274.16999999999996

> <JCHEM_REFRACTIVITY>
122.85510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Uridylyl-2'-5'-Phospho-Adenosine

$$$$