Mrv0541 02231219562D          

 20 22  0  0  0  0            999 V2000
   27.6688  -10.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5749   -9.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6325   -8.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0916   -9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6275  -11.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6275  -12.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323  -10.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4178  -12.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323  -13.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3999   -9.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8837  -10.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8860   -8.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6703   -9.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3385   -8.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8468  -11.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1089  -11.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8468  -12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1636   -8.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1323  -12.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4178  -11.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  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  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023364

> <DATABASE_NAME>
foodb

> <SMILES>
COC1C(O)C(CO)OC1N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)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)

> <INCHI_KEY>
FPUGCISOLXNPPC-UHFFFAOYSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.325007924819012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.447837368

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.695414646863878

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.992758537369745

> <JCHEM_PKA_STRONGEST_BASIC>
4.988388054669781

> <JCHEM_POLAR_SURFACE_AREA>
128.54000000000002

> <JCHEM_REFRACTIVITY>
67.9468

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-O-methyladenosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023364

> <GENERIC_NAME>
2'-O-Methyladenosine

$$$$