Mrv1652306222023382D          

 31 33  0  0  1  0            999 V2000
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -2.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4331   -1.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259   -2.1115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    0.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  2  0  0  0  0
 18 14  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20  7  2  0  0  0  0
 20 10  1  0  0  0  0
 21  7  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  1  0  0  0
 22  5  1  0  0  0  0
 11 23  1  6  0  0  0
 12 24  1  6  0  0  0
 13 25  1  6  0  0  0
 26  9  1  0  0  0  0
 26 16  1  0  0  0  0
  9 27  1  6  0  0  0
 11 28  1  1  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 16 31  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB005019

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(NCC=C(C)C)N=CN=C23)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1

> <INCHI_KEY>
XEHLLUQVSRLWMH-HDNYONAXSA-N

> <FORMULA>
C16H23N5O5

> <MOLECULAR_WEIGHT>
365.39

> <EXACT_MASS>
365.169918861

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.21356591322093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.0583486426666666

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.27182614082006

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.357943529050704

> <JCHEM_PKA_STRONGEST_BASIC>
3.701567840686635

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
93.76969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005019

> <GENERIC_NAME>
Isopentenyladenine-9-N-glucoside

$$$$