Basic information
- CAS
23600-16-0- Standard SMILES
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O- InChIKey
KVVVTFSHHQCHNZ-UUOKFMHZSA-N- Molecular formula
- C10H14BrN5O10P2
- Average molar mass
- 506.1 g/mol
- Monoisotopic mass
- 504.93993
Names & identifiers
- Preferred name
- 8-Bromoadenosine 5'-diphosphate
- IUPAC
- [(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
- English name
- 8-bromoadenosine 5'-diphosphate
- Molecular formula
- C10H14BrN5O10P2
- Molecular weight
- 506.1
Names & synonyms
23600-16-08-Bromo-ADP8-Bromoadenosine 5'-diphosphateBr8ADPRefChem:5478388-BROMOADENOSINE-5'-DIPHOSPHATE[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate8-bromoadenosine 5'-(trihydrogen diphosphate)((2R,3S,4R,5R)-5-(6-Amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl trihydrogen diphosphateABP[({[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acidorb64236
Show more names
Adenosine 5'-(trihydrogen diphosphate), 8-bromo- (9CI)
orb1734160SCHEMBL4314233CHEMBL1230795DTXSID30946422DB04554PD059215NS00070918Adenosine 5'-(trihydrogen diphosphate), 8-bromo-
Database identifiers
- CAS
23600-16-0- PubChem CID
- 447236
- DTXSID
DTXSID30946422- ChEMBL
CHEMBL1230795- Nikkaji
- J705.766K
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 233 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 673
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 911.4 · 911.4±75.0 °C(Predicted)
- Density
- 2.75 · 2.75±0.1 g/cm3(Predicted)
- pka
- 1.39 · 1.39±0.10(Predicted)
Chemistry & industry
Suppliers2 total
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
BOC Sciences16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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