Mrv0541 02231219172D          

 22 24  0  0  1  0            999 V2000
   17.8919   -5.4689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8305   -4.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274   -6.3698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6776   -3.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244   -9.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1194   -6.9216    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.1194   -8.2493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244   -6.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -7.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955   -6.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3758   -6.1373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1609   -5.8837    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1623   -5.0587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3781   -4.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3387   -7.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1245   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6010   -7.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3387   -7.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6244   -8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3758   -9.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9099   -7.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1955   -8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
 13  2  1  1  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  6  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 15  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  6  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <DATABASE_ID>
BMDB0001961

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2[O-])C2=C1C(=O)N(C)C(N)=N2

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

> <INCHI_KEY>
AISVAXNALHBFPC-IOSLPCCCSA-N

> <FORMULA>
C12H17N5O5

> <MOLECULAR_WEIGHT>
311.2939

> <EXACT_MASS>
311.122968679

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.553187405530203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-6,7-dihydro-1H-9λ⁵-purin-9-ylium

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-6.496719652138412

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.67125751347482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.717903516807619

> <JCHEM_PKA_STRONGEST_BASIC>
1.2511932127438992

> <JCHEM_POLAR_SURFACE_AREA>
140.25

> <JCHEM_REFRACTIVITY>
85.26080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxidooxolan-2-yl]-1,7-dimethyl-6-oxo-9λ⁵-purin-9-ylium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0001961

> <GENERIC_NAME>
1,7-Dimethylguanosine

$$$$