Basic information
- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS- InChIKey
KDTSHFARGAKYJN-DRCCLKDXSA-N- Molecular formula
- C21H35N7O13P2S
- Average molar mass
- 687.6 g/mol
Overview
See also: Dephospho-coa (annotation moved to).
Names & identifiers
- Preferred name
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Names & synonyms
3'-Dephospho coenzyme A[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate3'-Dephosphocoenzyme ASCHEMBL29387036
Database identifiers
- PubChem CID
- 439335
- Nikkaji
- J1.121.279D
Properties
Computed structural properties
- XLogP
- -4.7
- Topological polar surface area
- 301 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 16
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,100
Related reactions
1 records
Compound notes
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