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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-8-bromo-9H-purin-9-yl)oxolan-2-yl]methyl acetate
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ChemBase ID:
163070
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Molecular Formular:
C16H18BrN5O7
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Molecular Mass:
472.24742
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Monoisotopic Mass:
471.03895994
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SMILES and InChIs
SMILES:
n1cnc2c(c1N)nc(n2[C@H]1[C@@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)Br
Canonical SMILES:
CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1c(Br)nc2c1ncnc2N)COC(=O)C
InChI:
InChI=1S/C16H18BrN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-14-10(21-16(22)17)13(18)19-5-20-14/h5,9,11-12,15H,4H2,1-3H3,(H2,18,19,20)/t9-,11-,12-,15-/m1/s1
InChIKey:
HRCLVNMFELGYPE-SDBHATRESA-N
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Cite this record
CBID:163070 http://www.chembase.cn/molecule-163070.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-8-bromo-9H-purin-9-yl)oxolan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-8-bromopurin-9-yl)oxolan-2-yl]methyl acetate
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Synonyms
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8-Bromo-adenosine 2',3',5'-Triacetate
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2',3',5'-Tri-O-acetyl-8-bromoadenosine
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NSC 79212
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8-Bromo-2',3',5'-tri-O-acetyladenosine
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.29276
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H Acceptors
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8
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H Donor
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1
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LogD (pH = 5.5)
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0.28293577
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LogD (pH = 7.4)
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0.29630625
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Log P
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0.29647946
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Molar Refractivity
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98.2749 cm3
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Polarizability
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39.217033 Å3
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Polar Surface Area
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157.75 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
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Pink Solid
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent