Mrv1652305261923512D          

 20 22  0  0  1  0            999 V2000
   21.1873  -13.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3371  -15.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3402  -14.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4017  -15.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1341  -18.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4195  -17.6118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6291  -16.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1341  -16.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6291  -17.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6342  -13.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7050  -18.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8855  -15.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8878  -14.4162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6705  -15.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6720  -14.6726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1341  -18.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8485  -16.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8485  -17.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4195  -16.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1106  -17.1993    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 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
 12  7  1  6  0  0  0
  7 17  1  0  0  0  0
  7 20  1  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>
BMDB0002721

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O5/c1-14-3-13-9-6(10(14)19)12-4-15(9)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
WJNGQIYEQLPJMN-IOSLPCCCSA-N

> <FORMULA>
C11H14N4O5

> <MOLECULAR_WEIGHT>
282.2527

> <EXACT_MASS>
282.096419578

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00106514425095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.254861971333333

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891225826587988

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45400305768301

> <JCHEM_PKA_STRONGEST_BASIC>
1.5731585712726854

> <JCHEM_POLAR_SURFACE_AREA>
120.41

> <JCHEM_REFRACTIVITY>
66.2285

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylinosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002721

> <GENERIC_NAME>
1-Methylinosine

> <SYNONYMS>
1-methyl-inosine; 1-Methylinosine; N1-Methylinosine

$$$$