Mrv0541 02241201502D          

 22 25  0  0  1  0            999 V2000
   13.6749   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -5.7137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6749   -6.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -5.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -7.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -6.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1039   -5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3894   -8.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3052   -4.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0163   -3.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6342   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -3.8359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4841   -4.6414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4843   -3.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732   -5.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0954   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237   -2.1169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3685   -4.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1553   -4.5134    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.5471   -5.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  1  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7  6  1  0  0  0  0
 10  7  2  0  0  0  0
 13 11  1  0  0  0  0
 15 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 12 18  1  1  0  0  0
 15 14  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 21 16  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011680

> <DATABASE_NAME>
bmdb

> <SMILES>
OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N4O7P/c15-1-4-6-7(21-22(17,18)20-6)10(19-4)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
SBJVDTBACUMFFD-KQYNXXCUSA-N

> <FORMULA>
C10H11N4O7P

> <MOLECULAR_WEIGHT>
330.1907

> <EXACT_MASS>
330.036535238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.571810077950538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-2.247843737506795

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.941796110037552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7155716914199193

> <JCHEM_PKA_STRONGEST_BASIC>
2.779090419193388

> <JCHEM_POLAR_SURFACE_AREA>
144.50000000000003

> <JCHEM_REFRACTIVITY>
67.99230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011680

> <GENERIC_NAME>
Inosine 2',3'-cyclic phosphate

$$$$