
  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000509

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
BKUSIKGSPSFQAC-RRKCRQDMSA-N

> <FORMULA>
C10H14N4O10P2

> <MOLECULAR_WEIGHT>
412.1865

> <EXACT_MASS>
412.018515712

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01061256029938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.696428514121602

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3256418416911413

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286544433691713

> <JCHEM_PKA_STRONGEST_BASIC>
2.66643634216534

> <JCHEM_POLAR_SURFACE_AREA>
202.03000000000003

> <JCHEM_REFRACTIVITY>
81.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyinosine

> <JCHEM_VEBER_RULE>
0

$$$$
