Mrv0541 02231220322D          

 20 22  0  0  1  0            999 V2000
   18.6361   -5.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2384   -4.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6520   -5.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7253   -4.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965   -6.9268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5965   -8.2616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -6.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830   -8.0066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -9.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8515   -4.8072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3665   -5.4746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8515   -6.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6361   -5.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9716   -4.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119   -7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815   -7.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8119   -8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099   -3.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0974   -8.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830   -7.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
  2 18  1  0  0  0  0
 11  3  1  6  0  0  0
  4 14  1  0  0  0  0
 12  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006023

> <DATABASE_NAME>
bmdb

> <SMILES>
CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-19-8-5(2-17)20-11(7(8)18)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
RYAFZRROCNNRFK-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.25701416083372

> <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-(hydroxymethyl)-4-methoxyoxolan-3-ol

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.447837368

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.595082712358696

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585469556905974

> <JCHEM_PKA_STRONGEST_BASIC>
4.9884399053614565

> <JCHEM_POLAR_SURFACE_AREA>
128.54000000000002

> <JCHEM_REFRACTIVITY>
67.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-O-methyladenosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006023

> <GENERIC_NAME>
3'-O-Methyladenosine

> <SYNONYMS>
3'-O-methyl-Adenosine

$$$$