Basic information
- CAS
2226-71-3- Standard SMILES
CC(C)(COP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS- InChIKey
JDMUPRLRUUMCTL-VIFPVBQESA-N- Molecular formula
- C11H23N2O7PS
- Average molar mass
- 358.35 g/mol
- Monoisotopic mass
- 358.09635925
Names & identifiers
- Preferred name
- Phosphopantetheine
- IUPAC
- [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate
- English name
- [3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphonic acid
- Molecular formula
- C11H23N2O7PS
- Molecular weight
- 358.35
Names & synonyms
4'-phosphopantetheinePhosphopantetheine2226-71-3D-Pantetheine 4'-phosphatepantetheine 4'-phosphatePantetheine-4'-phosphatePsh-4'-PNM39WU8OFM(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamideCHEBI:4222[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphateButanamide, 2-hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)-, (R)-
Show more names
(R)-3-Hydroxy-4-((3-((2-mercaptoethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl dihydrogen phosphatePhosphopantetheine ammonium4''-PHOSPHOPANTETHEINE (PPT)[3-hydroxy-2,2-dimethyl-3-[2-(2-sulfanylethylcarbamoyl)ethylcarbamoyl]propoxy]phosphonic acidButanamide, 2-hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)-, (2R)-
[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acidN(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamideCHEBI:16858((3R)-3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphonic acid((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) dihydrogen phosphate(2R)-2-Hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)butanamideButanamide, 2-hydroxy-N-[3-[(2-mercaptoethyl)amino]-3-oxopropyl]-3,3-dimethyl-4-(phosphonooxy)-, (R)-N(3)-((2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl)-N-(2-sulfanylethyl)-beta-alaninamide
Database identifiers
- CAS
2226-71-3- PubChem CID
- 115254
- DTXSID
DTXSID30897420- ChEBI
CHEBI:4222- UNII
- NM39WU8OFM
- Nikkaji
- J819.703B
Properties
Computed structural properties
- XLogP
- -2.1
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 427
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- 1.89 · 1.89±0.10(Predicted)
- FDA UNII
- 39 WU8OFM · NM39WU8OFM
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysPantothenate and CoA Biosynthesis
Suppliers5 total
湖北扬信医药科技有限公司15347293736 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
南通韦恩迪医药科技有限公司18071612016 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
Additional notes
DefinitionChEBI: Pantetheine 4'-phosphate with D (R) configuration at the 2' position.
Related reactions
1 records
Compound notes
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