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81035-56-5 molecular structure
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({[({[5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium

ChemBase ID: 133623
Molecular Formular: C10H15BrN5NaO13P3
Molecular Mass: 609.066853
Monoisotopic Mass: 607.89602674
SMILES and InChIs

SMILES:
c1nc(c2c(n1)n(c(n2)Br)C1C(C(C(O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N.[Na]
Canonical SMILES:
OC1C(COP(=O)(OP(=O)(OP(=O)(O)O)O)O)OC(C1O)n1c(Br)nc2c1ncnc2N.[Na]
InChI:
InChI=1S/C10H15BrN5O13P3.Na/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21);
InChIKey:
ZKMCUMNNTIIFSK-UHFFFAOYSA-N

Cite this record

CBID:133623 http://www.chembase.cn/molecule-133623.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}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid sodium
IUPAC Traditional name
({[5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid sodium
Synonyms
8-Br-ATP
8-Bromoadenosine 5′-triphosphate sodium salt
CAS Number
81035-56-5
MDL Number
MFCD00070102
PubChem SID
162227900
24891733
PubChem CID
16219027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B3756 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.8949739  H Acceptors 14 
H Donor LogD (pH = 5.5) -8.682248 
LogD (pH = 7.4) -9.40448  Log P -4.773558 
Molar Refractivity 103.4391 cm3 Polarizability 41.908104 Å3
Polar Surface Area 279.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
Safety Statements
22-26-36-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B3756 external link
Biochem/physiol Actions
P2X purinoceptor agonist similar in reactivity to ATP.
Linkage
8-Bromo form of adenosine 5′-triphosphate.
Application
8-Bromoadenosine 5′-triphosphate (8-Br-ATP) is as an ATP analogue used in conjunction with other ATP analogues to study and resolve ATP-site binding effects on receptor and enzyme function and specificity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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