Mrv0541 02231216572D          

 27 29  0  0  1  0            999 V2000
    9.9159   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9159   -0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7725   -0.5569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7725    0.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3435   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -0.9694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0985   -0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6505   -1.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2380   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5736   -2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311   -1.7898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8180   -2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4710   -1.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8835   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6905   -0.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7767   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4442   -1.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1978   -1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3579   -2.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6043   -3.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9368   -2.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0231   -1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 11 10  1  1  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
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 13 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03458

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

> <INCHI_KEY>
JISVTSUBJCPLSV-TWBCTODHSA-N

> <FORMULA>
C15H23N7O5

> <MOLECULAR_WEIGHT>
381.387

> <EXACT_MASS>
381.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5657512938012278

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71410607103212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)amino)butanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-4.7618795989518885

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.467820620403403

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9041898528233694

> <JCHEM_PKA_STRONGEST_BASIC>
9.242233334507961

> <JCHEM_POLAR_SURFACE_AREA>
185.87

> <JCHEM_REFRACTIVITY>
93.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03458

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N(4)-Adenosyl-N(4)-methyl-2,4-diaminobutanoic acid

> <SYNONYMS>
5'-{[(3S)-3-Amino-3-carboxypropyl](methyl)amino}-5'-deoxyadenosine

$$$$