Mrv0541 02231216452D          

 50 54  0  0  1  0            999 V2000
   -1.6877    8.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1357    8.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287    8.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    7.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    6.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    6.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906    7.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    6.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    6.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2511    5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    5.1476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086    4.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    4.1556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6921    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    3.7431    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.7086    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355    3.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    3.7431    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.9625    3.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    4.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645    4.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    3.7431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7326    4.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8722    2.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0652    2.9226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4521    2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    2.0735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    2.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    1.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    3.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407    4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2612    4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5666    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4105    2.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901    2.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2545    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760    3.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9476    3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7322    2.7581    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9871    3.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772    1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    2.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281    4.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1485    4.3469    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  6  0  0  0
 16 17  1  1  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 26 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 43 49  1  0  0  0  0
 11 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03186

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12-,14-,15+,18-/m1/s1

> <INCHI_KEY>
InChIKey=JIAJERGOUFOENU-WEVDFKDHSA-N

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
63.12960281284211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_EXACT_MASS>
797.026132387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27N7O20P4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
-6.0612345694294705

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
797.3476

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-6

> <JCHEM_PKA>
1.28144775014959

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6763127746637565

> <JCHEM_PKA_STRONGEST_BASIC>
4.925224767088585

> <JCHEM_POLAR_SURFACE_AREA>
393.53

> <JCHEM_REFRACTIVITY>
153.9631

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
U-Pi-a-Pi

$$$$