Mrv1652305261923512D          

 20 22  0  0  1  0            999 V2000
   24.7667  -11.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9165  -14.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9196  -12.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9811  -13.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9989  -16.1526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2085  -15.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7135  -17.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7135  -14.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2085  -16.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2136  -12.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2844  -16.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4649  -14.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.4672  -12.9571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2499  -14.0384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2514  -13.2134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7135  -16.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4279  -15.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4279  -16.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9989  -15.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6900  -15.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
 14  2  1  1  0  0  0
 15  3  1  1  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
 12  6  1  6  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 13 10  1  6  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021791

> <DATABASE_NAME>
foodb

> <SMILES>
CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N

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

> <INCHI_KEY>
GFYLSDSUCHVORB-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.563246143793226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methyl-6,9-dihydro-1H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.0928004579999993

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891226123045147

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003933524138

> <JCHEM_PKA_STRONGEST_BASIC>
2.9779712827203126

> <JCHEM_POLAR_SURFACE_AREA>
127.19

> <JCHEM_REFRACTIVITY>
79.0985

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyladenosine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021791

> <GENERIC_NAME>
1-Methyladenosine

$$$$