Mrv1652309032023522D          

 18 20  0  0  1  0            999 V2000
    0.9372   -0.2267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2226   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -2.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516   -1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -1.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -2.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -3.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2062   -3.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -4.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4361   -5.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -6.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -4.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1432   -4.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4758   -3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000039

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
OLXZPDWKRNYJJZ-RRKCRQDMSA-N

> <FORMULA>
C10H13N5O3

> <MOLECULAR_WEIGHT>
251.2419

> <EXACT_MASS>
251.101839307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.236037685868787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.1903258086666668

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.785037392135134

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886733808608756

> <JCHEM_PKA_STRONGEST_BASIC>
3.9409008296129784

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
61.68489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxyadenosine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB00101

> <GENERIC_NAME>
Deoxyadenosine

$$$$