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(2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)-5-bromo-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-indol-3-one
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ChemBase ID:
195568
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Molecular Formular:
C27H25BrN8O5
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Molecular Mass:
621.442
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Monoisotopic Mass:
620.11312794
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SMILES and InChIs
SMILES:
n1(c(nc2c1ncnc2N)N/N=C/1\N(c2c(C1=O)cc(cc2)Br)C/C=C/c1ccccc1)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(N/N=C/2\N(C/C=C/c3ccccc3)c3c(C2=O)cc(cc3)Br)nc2c1ncnc2N
InChI:
InChI=1S/C27H25BrN8O5/c28-15-8-9-17-16(11-15)20(38)25(35(17)10-4-7-14-5-2-1-3-6-14)33-34-27-32-19-23(29)30-13-31-24(19)36(27)26-22(40)21(39)18(12-37)41-26/h1-9,11,13,18,21-22,26,37,39-40H,10,12H2,(H,32,34)(H2,29,30,31)/b7-4+,33-25-/t18-,21-,22-,26-/m1/s1
InChIKey:
BITFPOWDSFCEJB-ULVMSOJISA-N
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Cite this record
CBID:195568 http://www.chembase.cn/molecule-195568.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-8-yl}hydrazin-1-ylidene)-5-bromo-1-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydro-1H-indol-3-one
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IUPAC Traditional name
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(2Z)-2-(2-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl}hydrazin-1-ylidene)-5-bromo-1-[(2E)-3-phenylprop-2-en-1-yl]indol-3-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polarizability
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57.809914 Å3
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Polar Surface Area
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184.24 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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Acid pKa
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10.274977
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H Acceptors
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12
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H Donor
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5
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LogD (pH = 5.5)
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2.875272
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LogD (pH = 7.4)
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2.958756
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Log P
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2.9605227
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Molar Refractivity
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155.6124 cm3
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent