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4016-63-1 molecular structure
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2-amino-8-bromo-9-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

ChemBase ID: 131080
Molecular Formular: C10H12BrN5O5
Molecular Mass: 362.13678
Monoisotopic Mass: 361.00218051
SMILES and InChIs

SMILES:
C(C1C(C([C@@H](O1)n1c2c(c(=O)[nH]c(n2)N)nc1Br)O)O)O
Canonical SMILES:
OCC1O[C@H](C(C1O)O)n1c(Br)nc2c1nc(N)[nH]c2=O
InChI:
InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1
InChIKey:
ASUCSHXLTWZYBA-RMAPPFHFSA-N

Cite this record

CBID:131080 http://www.chembase.cn/molecule-131080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-8-bromo-9-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
IUPAC Traditional name
2-amino-8-bromo-9-[(2R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Synonyms
2-Amino-8-bromo-6-hydroxypurine riboside
8-Bromoguanosine
CAS Number
4016-63-1
EC Number
223-677-6
MDL Number
MFCD00037985
PubChem SID
24891618
162225358
PubChem CID
16219012

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16219012 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.114233  H Acceptors
H Donor LogD (pH = 5.5) -1.6421795 
LogD (pH = 7.4) -1.642893  Log P -1.6421511 
Molar Refractivity 72.2459 cm3 Polarizability 27.512737 Å3
Polar Surface Area 155.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥99% (TLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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