Basic information
- Standard SMILES
Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@@]3(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O3)[C@@H](O)[C@H]2O)c(=O)n1- InChIKey
YWWJKULNWGRYAS-UOVSKDHASA-N- Molecular formula
- C17H26N3O15P
- Average molar mass
- 543.4 g/mol
- Monoisotopic mass
- 543.11015413
Overview
CMP-3-deoxy-beta-D-manno-octulosonic acid is a CMP-sugar having 3-deoxy-beta-D-manno-octulosonic acid as the sugar component. It is a conjugate acid of a CMP-3-deoxy-beta-D-manno-octulosonate(2-).
Names & identifiers
- Preferred name
- Cmp-2-Keto-3-Deoxy-Octulosonic Acid
- IUPAC
- (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Names & synonyms
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACIDRefChem:577785CMP-KDOCMP-beta-KDOCMP-3-deoxy-beta-D-manno-octulosonic acidCMP-3-deoxy-D-manno-octulosonatecytidine 5'-monophosphate 3-deoxy-beta-d-gulo-oct-2-ulo-pyranosonic acidC04121(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acidAC1L9IPXSCHEMBL29436317CHEBI:86284
Show more names
DTXSID501343688DB04482NS00071913Q27105110cytidine 5'-[(3-deoxy-beta-D-manno-oct-2-ulopyranosonyl) hydrogen phosphate](2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid(2R,4R,5R,6R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
Database identifiers
- PubChem CID
- 445888
- DTXSID
Properties
Computed structural properties
- XLogP
- -6.1
- Topological polar surface area
- 292 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 964
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…