Mrv1533007131514152D          

 26 28  0  0  0  0            999 V2000
    2.6378    5.6479    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
    1.9233    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    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
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  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
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  0  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  0  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
    1.2089    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17  6  2  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 18 14  2  0  0  0  0
 19  7  2  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042153

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CNC1=C2N=CN(C3OC(CO)C(O)C3O)C2=NC=N1)=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-

> <INCHI_KEY>
GOSWTRUMMSCNCW-WAPJZHGLSA-N

> <FORMULA>
C15H21N5O5

> <MOLECULAR_WEIGHT>
351.363

> <EXACT_MASS>
351.154268796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6771232755215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]amino}-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-1.708784857333333

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.868550575645582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45311967853035

> <JCHEM_PKA_STRONGEST_BASIC>
4.845121650067013

> <JCHEM_POLAR_SURFACE_AREA>
145.78

> <JCHEM_REFRACTIVITY>
89.58189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(6-{[(2Z)-4-hydroxy-3-methylbut-2-en-1-yl]amino}purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
cis-zeatin riboside

$$$$