Mrv0541 02231219512D          

 20 22  0  0  1  0            999 V2000
   29.9231   -8.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8293   -8.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8868   -7.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3460   -7.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8817   -9.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8817  -11.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3865   -9.7657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6721  -11.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3865  -12.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6543   -8.4742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1380   -9.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1403   -7.8076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.9245   -8.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5929   -7.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1011  -10.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3632  -10.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1011  -11.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3865  -11.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6721  -10.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6721  -12.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
 10  2  1  6  0  0  0
 12  3  1  6  0  0  0
  4 14  1  0  0  0  0
 11  5  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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 18  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004044

> <DATABASE_NAME>
bmdb

> <SMILES>
CNC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1

> <INCHI_KEY>
VQAYFKKCNSOZKM-IOSLPCCCSA-N

> <FORMULA>
C11H15N5O4

> <MOLECULAR_WEIGHT>
281.2679

> <EXACT_MASS>
281.112403993

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
27.58887658239788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-9H-purin-9-yl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-1.7892597903333336

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891217997762595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454003337934779

> <JCHEM_PKA_STRONGEST_BASIC>
4.89172831263955

> <JCHEM_POLAR_SURFACE_AREA>
125.55

> <JCHEM_REFRACTIVITY>
68.689

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N6-methyladenosine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004044

> <GENERIC_NAME>
N6-Methyladenosine

> <SYNONYMS>
6-Methyladenosine; 6-methylamino-9-beta-D-ribofuranosyl-Purine; 6-methylamino-9-beta-delta-ribofuranosyl-Purine; 6-Methylaminopurine D-riboside; 6-Methylaminopurine ribonucleoside; 6-Methylaminopurine riboside; 6-Methylaminopurinosine; N(6)-Methyladenosine; N-methyladenosine

$$$$