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23567-96-6 molecular structure
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{[5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

ChemBase ID: 134260
Molecular Formular: C10H13BrN5O7P
Molecular Mass: 426.117281
Monoisotopic Mass: 424.97359641
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(c(n2)Br)C1C(C(C(O1)COP(=O)(O)O)O)O)N
Canonical SMILES:
OC1C(O)C(OC1n1c(Br)nc2c1ncnc2N)COP(=O)(O)O
InChI:
InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)
InChIKey:
DNPIJKNXFSPNNY-UHFFFAOYSA-N

Cite this record

CBID:134260 http://www.chembase.cn/molecule-134260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
IUPAC Traditional name
C10H13BrN5O7P
Synonyms
8-Br-AMP
8-Bromoadenosine 5′-monophosphate
CAS Number
23567-96-6
MDL Number
MFCD00056945
PubChem SID
24891684
162228537
PubChem CID
3525955

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B3131 external link Add to cart Please log in.
Data Source Data ID
PubChem 3525955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2239963  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.6035507 
LogD (pH = 7.4) -4.681145  Log P -3.7307093 
Molar Refractivity 81.6933 cm3 Polarizability 32.28468 Å3
Polar Surface Area 186.07 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
~98% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B3131 external link
Application
8-Bromoadenosine 5′′-monophosphate (8-Br-AMP) is an analogue of 5’-AMP useful for receptor mapping studies; as a starting structure for 8-modified 5’-AMP derivatives and for synthesis of poly-8-bromoriboadenylic acid.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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