Basic information
- CAS
83889-68-3- Standard SMILES
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCCCNCCCN- InChIKey
CSVGELBXUMEGSQ-FUEUKBNZSA-N- Molecular formula
- C30H55N10O17P3S
- Average molar mass
- 952.8 g/mol
- Monoisotopic mass
- 952.26802249
Overview
inhibitor of histone acetyltransferase
Names & identifiers
- Preferred name
- N-(2-(S-Coenzyme A)acetyl)spermidine
- IUPAC
- [[(3R)-4-[[3-[2-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
- English name
- N-(2-(S-coenzyme A)acetyl)spermidine
- Molecular formula
- C30H55N10O17P3S
- Molecular weight
- 952.800783
Names & synonyms
N-Coa-asp83889-68-3N-(2-(S-Coa)acetyl)spermidineN-(2-(S-Coenzyme A)acetyl)spermidineCoenzyme A, S-(2-((4-((3-aminopropyl)amino)butyl)amino)-2-oxoethyl)-RefChem:926671[[(3R)-4-[[3-[2-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphateorb3144744DTXSID901004018TYD-04088N-Coa-asp; (Acyl-CoA); [M+H]+;5'-O-[{[{[(21R)-1-Amino-10,16,20,21-tetrahydroxy-22,22-dimethyl-12-thia-4,9,15,19-tetraazatricosa-9,15,19-trien-23-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Show more names
S-[2-[[4-[(3-aminopropyl)amino]butyl]amino]-2-oxoethyl]-CoA
9-{5-O-[({[(23-Amino-3,4,8,14-tetrahydroxy-2,2-dimethyl-12-thia-5,9,15,20-tetraazatricosa-4,8,14-trien-1-yl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
Properties
Computed structural properties
- XLogP
- -10.9
- Topological polar surface area
- 439 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 29
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,560
Chemistry & industry
Suppliers1 total
上海楷森生物科技有限公司17558870519 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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