5'-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Basic information
- CAS
6756-74-7- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1- InChIKey
VEVJTUNLALKRNO-VBDPZXIHSA-N- Molecular formula
- C28H40N7O17P3S
- Average molar mass
- 871.6 g/mol
- Monoisotopic mass
- 871.141425
Names & identifiers
- Preferred name
- 5'-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
- IUPAC
- S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] benzenecarbothioate
- English name
- [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-benzoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
- Molecular formula
- C28H40N7O17P3S
- Molecular weight
- 871.64
Names & synonyms
SCHEMBL25239894SCHEMBL28372276DTXSID10986927MCC6965NS001259425'-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)9-{5-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amineBenzoyl-CoAbenzoyl-coenzyme ACoenzyme A Impurity 18Coenzyme A, S-benzoateAdenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[2-[2-(benzoylthio)ethylaminocarbonyl]ethylaminocarbonyl]propyl]] ester
Show more names
Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(benzoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
Properties
Computed structural properties
- XLogP
- -4
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 21
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,510
Physicochemical properties
- Density
- 1.82 · 1.82±0.1 g/cm3(Predicted)
- pka
- 1.16 · 1.16±0.50(Predicted)
- FDA UNII
- 94 E93R5B3D · 94E93R5B3D
Chemistry & industry
Applications
UsesBenzoyl CoA is an intermediate molecule in the pathway of the aerobic benzoate oxidation for Azoarcus evansii and for Bacillus Stearothermophilus-like strain.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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