Basic information
- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS- InChIKey
RGJOEKWQDUBAIZ-UHFFFAOYSA-N- Molecular formula
- C21H36N7O16P3S
- Average molar mass
- 767.5 g/mol
- Monoisotopic mass
- 767.11521025
Names & identifiers
- Preferred name
- ((5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl) (3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) hydrogen phosphate
- IUPAC
- [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Names & synonyms
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate((5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl) (3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) hydrogen phosphateRefChem:1048869Coenzyme A, free acid31416-98-5MFCD24368566SCHEMBL26753orb2813646DTXSID00859136S00343a4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-N-((Z)-3-hydroxy-3-((2-mercaptoethyl)imino)propyl)-3,3-dimethylbutanimidic acidNSC-20274
Show more names
NS00013541C300023[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl 3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl dihydrogen diphosphate
Database identifiers
- CAS
31416-98-5- PubChem CID
- 317
- DTXSID
DTXSID00859136
Properties
Computed structural properties
- XLogP
- -5.8
- Topological polar surface area
- 348 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 18
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
2 records
Linked notes
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