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164251478 molecular structure
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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

ChemBase ID: 195568
Molecular Formular: C27H25BrN8O5
Molecular Mass: 621.442
Monoisotopic Mass: 620.11312794
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

Cite this record

CBID:195568 http://www.chembase.cn/molecule-195568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(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
IUPAC Traditional name
(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
PubChem SID
164251478
PubChem CID
16398604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16398604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 57.809914 Å3 Polar Surface Area 184.24 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 10.274977  H Acceptors 12 
H Donor LogD (pH = 5.5) 2.875272 
LogD (pH = 7.4) 2.958756  Log P 2.9605227 
Molar Refractivity 155.6124 cm3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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