Mrv0541 10101211232D          

 22 24  0  0  0  0            999 V2000
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -4.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -3.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -2.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  3  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  4  1  0  0  0  0
 14  9  1  0  0  0  0
 10 14  1  1  0  0  0
 15  2  1  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  6  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  1  0  0  0
  8 21  1  1  0  0  0
 10 22  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB003628

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=CN=CN=C23)[C@]([H])(O)[C@]1([H])O

> <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/t6-,7-,8-,10-/m1/s1

> <INCHI_KEY>
MRWXACSTFXYYMV-FDDDBJFASA-N

> <FORMULA>
C10H12N4O4

> <MOLECULAR_WEIGHT>
252.2267

> <EXACT_MASS>
252.085854892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.514367899578446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-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>
13.891226311459594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45400449058085

> <JCHEM_PKA_STRONGEST_BASIC>
3.774993845986062

> <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>
purine nucleoside

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23238

> <GENERIC_NAME>
Purine nucleoside

$$$$