Mrv0541 02231219592D          

 22 24  0  0  1  0            999 V2000
   20.1109  -16.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607  -19.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2638  -17.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3253  -18.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0577  -21.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6287  -19.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5527  -19.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0577  -19.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3432  -20.6672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5527  -20.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5578  -16.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6287  -18.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9142  -19.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8091  -18.8066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8114  -17.4717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5941  -18.5530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5955  -17.7280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3432  -19.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7721  -19.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0577  -21.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7721  -20.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0342  -20.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
 16  2  1  1  0  0  0
 17  3  1  1  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
 14  7  1  6  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 15 11  1  6  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023432

> <DATABASE_NAME>
foodb

> <SMILES>
CN(C)C1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O5/c1-16(2)12-14-9-6(10(21)15-12)13-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,3H2,1-2H3,(H,14,15,21)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
RSPURTUNRHNVGF-IOSLPCCCSA-N

> <FORMULA>
C12H17N5O5

> <MOLECULAR_WEIGHT>
311.2939

> <EXACT_MASS>
311.122968679

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.377810879202222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.6490219306666662

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456219704439615

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.854097619550111

> <JCHEM_PKA_STRONGEST_BASIC>
2.591445763314515

> <JCHEM_POLAR_SURFACE_AREA>
132.44

> <JCHEM_REFRACTIVITY>
74.25699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023432

> <GENERIC_NAME>
N2,N2-Dimethylguanosine

$$$$