Basic information
- Standard SMILES
C[14C](=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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- InChIKey
ZSLZBFCDCINBPY-YHBLMJDYSA-N- Molecular formula
- C23H38N7O17P3S
- Average molar mass
- 811.6 g/mol
Names & identifiers
- Preferred name
- [14C]acetylCoA
- IUPAC
- S-[2-[3-[[(2R)-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] (114C)ethanethioate
Names & synonyms
[14C]acetylCoA[14C]-acetylCoA[14C]acetyl-CoAGTPL4541SCHEMBL29817872ZSLZBFCDCINBPY-YHBLMJDYSA-N{[(2R,3S,4R,5R)-2-({[({[(3R)-3-{[2-({2-[(1-14C)acetylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
Database identifiers
- PubChem CID
- 73755097
Properties
Computed structural properties
- XLogP
- -5.6
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 20
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
1 records
Compound notes
Loading…