Basic information
- Standard SMILES
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O- InChIKey
ZSLZBFCDCINBPY-UHFFFAOYSA-N- Molecular formula
- C23H38N7O17P3S
- Average molar mass
- 809.6 g/mol
- Monoisotopic mass
- 809.12577365
Overview
Phenolphthaleindibutyrate has been reported in Homo sapiens with data available.
Names & identifiers
- Preferred name
- Phenolphthaleindibutyrate
- IUPAC
- S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate
Names & synonyms
PHENOLPHTHALEINDIBUTYRATERefChem:1094955S-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethyl) ethanethioateAcetyl Coenzyme A, Free acidAcetyl-CoenzymeA102029-73-2SCHEMBL822955orb2813634SCHEMBL29518048DTXSID00861618MFCD00068394C300009
Show more names
S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
Database identifiers
- PubChem CID
- 181
- DTXSID
DTXSID00861618
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
0 records
No reaction records under the current filter.
Linked notes
Loading…