Mrv0541 02231220322D          

 21 23  0  0  1  0            999 V2000
   18.8186   -5.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7822   -3.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7247   -5.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2414   -4.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -9.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772   -6.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -6.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7772   -8.1440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -7.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8532   -6.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0358   -4.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5497   -5.3638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0335   -6.0321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8200   -4.9535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4883   -4.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9965   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2586   -7.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9965   -7.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3353   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2821   -8.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5676   -7.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  6  0  0  0
  2 19  1  0  0  0  0
 12  3  1  6  0  0  0
  4 15  1  0  0  0  0
  5 20  2  0  0  0  0
 13  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  1  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006038

> <DATABASE_NAME>
bmdb

> <SMILES>
CO[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)N1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O5/c1-20-7-4(2-17)21-10(6(7)18)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
UYARPHAXAJAZLU-KQYNXXCUSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.1614742261622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.5454808916666665

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.58849675040626

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9818520242997115

> <JCHEM_PKA_STRONGEST_BASIC>
2.5837945767963615

> <JCHEM_POLAR_SURFACE_AREA>
144.22000000000003

> <JCHEM_REFRACTIVITY>
68.9389

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-9-[(2R,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006038

> <GENERIC_NAME>
3'-O-Methylguanosine

> <SYNONYMS>
3'-O-methyl-Guanosine; 3-OMG

$$$$