Mrv0541 02231217442D          

 40 44  0  0  1  0            999 V2000
    2.7845    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0865   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -1.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1435   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -3.0048    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1338   -3.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030   -2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -3.9609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5934   -3.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5072   -2.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.8214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0616   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -4.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9034   -5.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -6.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -6.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -7.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -6.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -5.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -4.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8505   -1.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -0.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8505    0.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   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
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
  5 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04514

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@@H](CO[P@@](O)(=O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3N3C=CC(=O)NC3=O)[C@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=DFYLLEBFVZTKHD-BWDUBGIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
50.98923854287429

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
589.116970401

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N7O13P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-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>
-1.78

> <JCHEM_LOGP>
-4.53909865772707

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MASS>
589.4067

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.5704601320937

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.011438063255573

> <JCHEM_PKA_STRONGEST_BASIC>
1.3640419026891835

> <JCHEM_POLAR_SURFACE_AREA>
289.84999999999997

> <JCHEM_REFRACTIVITY>
124.28059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-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>
DB04514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester

$$$$