Basic information
- CAS
140233-88-1- Standard SMILES
CCCC(CCC)C(=O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O- InChIKey
WIBHCYGIEDIFDO-LSCFUAHRSA-N- Molecular formula
- C18H28N5O8P
- Average molar mass
- 473.4 g/mol
- Monoisotopic mass
- 473.16754987
Overview
cellular metabolite of valproic acid; structure given in first source
Names & identifiers
- Preferred name
- Valproyl-adenylic acid
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-propylpentanoate
- English name
- valproyl-adenylic acid
- Molecular weight
- 0
Names & synonyms
Valproyl-adenylic acidValproyl-amp140233-88-1DTXSID60161267RefChem:193615DTXCID50837585'-Adenylic acid, monoanhydride with 2-propylpentanoic acid5'-O-{Hydroxy[(2-propylpentanoyl)oxy]phosphoryl}adenosine
Database identifiers
- CAS
140233-88-1- PubChem CID
- 3083316
- DTXSID
DTXSID60161267
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 684
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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