
  Mrv0541 02231219412D          

 27 29  0  0  1  0            999 V2000
   26.6615  -10.0907    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.9610   -8.6935    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.4078   -9.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9151  -10.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4465   -9.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5141   -8.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3489   -8.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0649  -13.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0680  -12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1294  -12.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8764  -10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5731   -9.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -16.7060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -14.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -14.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -15.4685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3569  -15.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3620  -11.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6132  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6155  -12.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3983  -13.3543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3998  -12.5293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5763  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8618  -15.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5763  -15.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1473  -14.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8384  -15.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  2  0  0  0  0
  4 18  1  0  0  0  0
 21  8  1  1  0  0  0
 22  9  1  1  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 24  2  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 15 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 20 18  1  6  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000490

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10?/m1/s1

> <INCHI_KEY>
JPXZQMKKFWMMGK-VTHZCTBJSA-N

> <FORMULA>
C10H14N4O11P2

> <MOLECULAR_WEIGHT>
428.1859

> <EXACT_MASS>
428.013430334

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7480237727735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-3.588285764237081

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3209774826690954

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.654971809008338

> <JCHEM_PKA_STRONGEST_BASIC>
1.7269501042007134

> <JCHEM_POLAR_SURFACE_AREA>
222.26

> <JCHEM_REFRACTIVITY>
82.6442

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
