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31281-86-4 molecular structure
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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

ChemBase ID: 163070
Molecular Formular: C16H18BrN5O7
Molecular Mass: 472.24742
Monoisotopic Mass: 471.03895994
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

Cite this record

CBID:163070 http://www.chembase.cn/molecule-163070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-8-bromo-9H-purin-9-yl)oxolan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4R,5R)-3,4-bis(acetyloxy)-5-(6-amino-8-bromopurin-9-yl)oxolan-2-yl]methyl acetate
Synonyms
8-Bromo-adenosine 2',3',5'-Triacetate
2',3',5'-Tri-O-acetyl-8-bromoadenosine
NSC 79212
8-Bromo-2',3',5'-tri-O-acetyladenosine
CAS Number
31281-86-4
PubChem SID
162257205
PubChem CID
11113466

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B688285 external link Add to cart
PubChem 11113466 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 11113466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.29276  H Acceptors
H Donor LogD (pH = 5.5) 0.28293577 
LogD (pH = 7.4) 0.29630625  Log P 0.29647946 
Molar Refractivity 98.2749 cm3 Polarizability 39.217033 Å3
Polar Surface Area 157.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Matsuda, A., et al.: J. Med. Chem., 35, 241 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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