Mrv0541 02231219502D          

 20 22  0  0  1  0            999 V2000
   25.6626   -9.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5688   -9.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6263   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0855   -8.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -13.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6212  -10.7417    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.6212  -12.0696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -10.5806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116  -11.8182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8775   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3938   -9.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.8798   -8.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6640   -8.8788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.3324   -8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1027  -11.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8406  -11.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8775  -12.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260  -12.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4116  -10.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
 11  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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  CHG  1   6   1
M  END
> <DATABASE_ID>
BMDB0003950

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=[N+](C2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2

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

> <INCHI_KEY>
VJNXUFOTKNTNPG-YNJARDAQSA-O

> <FORMULA>
C11H15N4O5

> <MOLECULAR_WEIGHT>
283.2606

> <EXACT_MASS>
283.10424461

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
27.062526186986794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-6,7-dihydro-3H-9λ⁵-purin-9-ylium

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-5.9751047581384125

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.720953096920544

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1193490205060606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.984164892465966

> <JCHEM_POLAR_SURFACE_AREA>
120.19000000000001

> <JCHEM_REFRACTIVITY>
66.0911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-oxo-3H-9λ⁵-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003950

> <GENERIC_NAME>
7-Methylinosine

> <SYNONYMS>
7-methylinosine

$$$$