
  Mrv0541 02231219182D          

 18 20  0  0  1  0            999 V2000
   18.4661  -11.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3722  -11.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4299   -9.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4248  -12.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4248  -13.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9297  -12.4457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2151  -13.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9297  -14.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1972  -11.1544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6810  -11.8226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6833  -10.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4676  -10.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1357  -10.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441  -12.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9062  -13.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6441  -13.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9297  -14.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2151  -12.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  9  2  1  6  0  0  0
 11  3  1  6  0  0  0
 10  4  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001583

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
XGYIMTFOTBMPFP-KQYNXXCUSA-N

> <FORMULA>
C10H13N5O3

> <MOLECULAR_WEIGHT>
251.2419

> <EXACT_MASS>
251.101839307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25600905319714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-methyloxolane-3,4-diol

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-1.0440539050000002

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.04065367978049

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.482511654544762

> <JCHEM_PKA_STRONGEST_BASIC>
4.988453443353583

> <JCHEM_POLAR_SURFACE_AREA>
119.30999999999999

> <JCHEM_REFRACTIVITY>
61.6519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-deoxyadenosine

> <JCHEM_VEBER_RULE>
0

$$$$
