Mrv1909 12141900442D          

 33 35  0  0  0  0            999 V2000
    1.1325    2.0596    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    3.4567    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -1.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    0.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    2.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    1.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -4.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    4.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    2.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -2.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -2.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -3.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -3.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -2.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851    4.0689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.2040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8707   -0.3790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0843   -1.4575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0866   -0.1226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8330    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473   -3.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -2.3364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    4.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    3.9617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  6  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  1  0  0  0
  2 12  2  0  0  0  0
  2 18  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
 19  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 23  1  0  0  0  0
 10 27  2  0  0  0  0
 21 13  1  6  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 24  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 25  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  2  0  0  0  0
 17 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02623

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N1[H])N(C=N2)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)N([H])[H])[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N6O10P2/c11-10-14-7-4(8(19)15-10)13-2-16(7)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(12,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H3,12,20,21)(H3,11,14,15,19)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
ZGPDMUBRWRJAQQ-UUOKFMHZSA-N

> <FORMULA>
C10H16N6O10P2

> <MOLECULAR_WEIGHT>
442.2158

> <EXACT_MASS>
442.040313786

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.69204593464576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[amino(hydroxy)phosphoryl]oxy}({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-3.681180816536002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1685524294372724

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.2663622413553754

> <JCHEM_PKA_STRONGEST_BASIC>
2.811670521405128

> <JCHEM_POLAR_SURFACE_AREA>
254.07000000000005

> <JCHEM_REFRACTIVITY>
87.46889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamoyl}oxy)propyl N-[3-(4-{3-[(3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02623

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01626

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aminophosphonic acid-guanylate ester

$$$$