Deoxyadenosine.mol
  Mrv0541 02231218202D          

 18 20  0  0  0  0            999 V2000
   -3.0342   -0.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -0.3210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8568    0.4859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6105    0.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8648   -0.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    1.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342    0.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197   -0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -1.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000039

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1

> <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_AVERAGE_POLARIZABILITY>
24.251324676001502

> <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>
14.785037392227174

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.886733809059596

> <JCHEM_PKA_STRONGEST_BASIC>
5.001198073988759

> <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

$$$$
