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)NCCSC(=O)C=CCC(=O)O- InChIKey
URTLOTISFJPPOU-UHFFFAOYSA-N- Molecular formula
- C26H40N7O19P3S
- Average molar mass
- 879.6 g/mol
- Monoisotopic mass
- 879.13125295
Names & identifiers
- Preferred name
- Coenzyme A, S-(5-hydrogen 2-pentenedioate)
- IUPAC
- 5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoic acid
- English name
- 4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]but-3-enoic acid
- Molecular formula
- C26H40N7O19P3S
- Molecular weight
- 0
Names & synonyms
glutaconyl-coenzyme ACoenzyme A, glutaconyl-6712-05-6Coenzyme A, S-(5-hydrogen 2-pentenedioate)RefChem:143670SCHEMBL21408792DTXSID208639325-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-5-oxopent-3-enoic acidNS001257771-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricos-20-en-23-oic acidGlutaconyl-CoA4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]but-3-enoic acid
Database identifiers
- CAS
6712-05-6- PubChem CID
- 741
- DTXSID
DTXSID20863932
Properties
Computed structural properties
- XLogP
- -5.7
- Topological polar surface area
- 426 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 23
- Heavy atoms
- 56
- Formal charge
- 0
- Complexity
- 1,570
Physicochemical properties
- FDA UNII
- 281 DQF1ZC5 · 281DQF1ZC5
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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