Mrv1652305052017392D          

 18 20  0  0  0  0            999 V2000
   -1.7737    0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3612   -1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529    0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -0.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -1.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109656

> <DATABASE_NAME>
bmdb

> <SMILES>
OCC1OC(C(O)C1O)N1C=NC2=C1N=CN=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2

> <INCHI_KEY>
MRWXACSTFXYYMV-UHFFFAOYSA-N

> <FORMULA>
C10H12N4O4

> <MOLECULAR_WEIGHT>
252.2267

> <EXACT_MASS>
252.085854892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.45722326431765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.8564954476666669

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.89122631141138

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454004489721324

> <JCHEM_PKA_STRONGEST_BASIC>
2.0549145059013965

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
58.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nebularine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109656

> <GENERIC_NAME>
Nebularine

$$$$