Mrv0541 02241214442D          

 25 27  0  0  0  0            999 V2000
   -1.1102   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -1.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -2.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -1.8282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    0.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169   -0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    3.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420    3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4711    3.2176    0.0000 O   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
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
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  9 14  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024412

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CO)=C/CNC1=NC=NC2=C1N=CN2C1OC(CO)C(O)C1O

> <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-KRXBUXKQSA-N

> <FORMULA>
C15H21N5O5

> <MOLECULAR_WEIGHT>
351.3577

> <EXACT_MASS>
351.154268807

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
36.293282546700695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(6-{[(2E)-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>
13.868550575804594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453119678534112

> <JCHEM_PKA_STRONGEST_BASIC>
4.845278648770017

> <JCHEM_POLAR_SURFACE_AREA>
145.78000000000003

> <JCHEM_REFRACTIVITY>
89.58189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
(E)-Ribosylzeatin

> <CAS>
6025-53-2

> <SYNONYMS>
(Z)-Ribosylzeatin

$$$$