
  Mrv0541 02231220432D          

 22 24  0  0  1  0            999 V2000
   18.0791   -4.0947    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5471   -6.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -6.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3327   -4.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8642   -3.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8255   -3.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2794  -10.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2940   -4.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746   -8.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2794   -8.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746   -9.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5650   -9.4724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   -7.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8174   -6.5332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8159   -7.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0332   -6.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7796   -5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940   -8.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2561   -9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9940   -9.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2794   -9.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5650   -8.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 14  3  1  1  0  0  0
  4 17  1  0  0  0  0
  7 21  2  0  0  0  0
 13  9  1  6  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000681

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
PHNGFPPXDJJADG-RRKCRQDMSA-N

> <FORMULA>
C10H13N4O7P

> <MOLECULAR_WEIGHT>
332.2066

> <EXACT_MASS>
332.052185302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
27.21289510735804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-2.6103145453338015

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.176487600014412

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2190853577630598

> <JCHEM_PKA_STRONGEST_BASIC>
2.766144770170425

> <JCHEM_POLAR_SURFACE_AREA>
155.5

> <JCHEM_REFRACTIVITY>
70.2606

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
