
  Mrv0541 10101211232D          

 35 37  0  0  0  0            999 V2000
   -1.1831   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831   -3.2299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3984   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   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
    1.3556    0.1271    0.0000 C   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
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505   -3.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798   -9.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -8.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -8.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -5.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -6.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246   -7.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -4.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -7.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857   -6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348   -8.4627    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406   -5.6672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   -7.0649    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -2.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -4.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818   -1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  6  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  1  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 26  2  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 30 19  1  0  0  0  0
 30 20  1  0  0  0  0
 30 21  2  0  0  0  0
 30 28  1  0  0  0  0
 31 22  1  0  0  0  0
 31 23  2  0  0  0  0
 31 26  1  0  0  0  0
 31 29  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  2  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
  3 33  1  6  0  0  0
  4 34  1  1  0  0  0
  5 35  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB003623

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C(O)=NC2=C1NC(=N)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
BUZOGVVQWCXXDP-VPENINKCSA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.1804

> <EXACT_MASS>
522.990659781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
39.13737393713976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,5R)-5-(6,8-dihydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-2.237291048236113

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.49315573462175

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952652550107865

> <JCHEM_PKA_STRONGEST_BASIC>
5.3642930132014355

> <JCHEM_POLAR_SURFACE_AREA>
295.80000000000007

> <JCHEM_REFRACTIVITY>
107.76439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,3S,5R)-5-(6,8-dihydroxy-2-imino-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
