Mrv0541 02241203522D          

 26 28  0  0  1  0            999 V2000
    4.0812   -8.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2966   -8.7753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2528   -7.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -8.2233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6396   -7.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8550   -7.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8112   -6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -6.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -8.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -6.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -9.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -9.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5013   -8.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -9.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -8.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -8.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7388   -8.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617  -10.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -9.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943   -9.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513  -10.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763  -10.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888  -11.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2138  -11.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263  -11.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263  -10.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5  7  1  1  0  0  0
  6  8  1  6  0  0  0
  4  9  1  1  0  0  0
 10  7  1  0  0  0  0
  2 11  1  6  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 13 12  2  0  0  0  0
 19 18  2  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 14  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
  1 20  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012240

> <DATABASE_NAME>
bmdb

> <SMILES>
CC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2NCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O4/c1-4-10-12(23)13(24)14(25)17(26-10)22-8-21-11-15(18-6-5-9(2)3)19-7-20-16(11)22/h5,7-8,10,12-14,17,23-25H,4,6H2,1-3H3,(H,18,19,20)/t10-,12-,13+,14-,17+/m1/s1

> <INCHI_KEY>
MIBAUVZDWWWONW-HFVZKWEFSA-N

> <FORMULA>
C17H25N5O4

> <MOLECULAR_WEIGHT>
363.4115

> <EXACT_MASS>
363.190654313

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17314729952696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]-9H-purin-9-yl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.5110837190000004

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.337287652632174

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.375547028176797

> <JCHEM_PKA_STRONGEST_BASIC>
4.845298895618974

> <JCHEM_POLAR_SURFACE_AREA>
125.55000000000001

> <JCHEM_REFRACTIVITY>
96.74999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-ethyl-6-{6-[(3-methylbut-2-en-1-yl)amino]purin-9-yl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012240

> <GENERIC_NAME>
Isopentenyladenine-9-N-glucoside

$$$$