Mrv0541 02231220312D          

 21 23  0  0  1  0            999 V2000
   18.2612   -5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1966   -6.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1997   -4.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0467   -3.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -9.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -6.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -6.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -8.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2791   -7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5646   -6.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7450   -6.1379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5300   -5.8844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5314   -5.0594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7472   -4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4937   -4.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7080   -7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9701   -7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7080   -7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -8.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2791   -7.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8501   -7.1735    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
 12  2  1  1  0  0  0
 13  3  1  1  0  0  0
  4 15  1  0  0  0  0
  5 19  2  0  0  0  0
 11  6  1  6  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 20  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  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 15  1  6  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005862

> <DATABASE_NAME>
bmdb

> <SMILES>
CNC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

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

> <INCHI_KEY>
SLEHROROQDYRAW-KQYNXXCUSA-N

> <FORMULA>
C11H15N5O5

> <MOLECULAR_WEIGHT>
297.2673

> <EXACT_MASS>
297.107318615

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
28.385544043702183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.9109979963333332

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.456221354858258

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.91761367621541

> <JCHEM_PKA_STRONGEST_BASIC>
2.580148162857933

> <JCHEM_POLAR_SURFACE_AREA>
141.23000000000002

> <JCHEM_REFRACTIVITY>
68.9623

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005862

> <GENERIC_NAME>
2-Methylguanosine

> <SYNONYMS>
7-methylguanosine; N(2)-Methylguanosine; n-methyl-Guanosine

$$$$