Valeric acid, 2-(3,5-bis(methylcarbamoyl)-2,4,6-triiodophenoxy)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
Basic information
- CAS
19080-48-9- Standard SMILES
CCCC(Oc1c(I)c(C(=O)NC)c(I)c(C(=O)NC)c1I)C(=O)O.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO- InChIKey
BKSDYWNIRUWZLN-WZTVWXICSA-N- Molecular formula
- C22H34I3N3O10
- Average molar mass
- 881.2 g/mol
- Monoisotopic mass
- 880.9378
Names & identifiers
- Preferred name
- Valeric acid, 2-(3,5-bis(methylcarbamoyl)-2,4,6-triiodophenoxy)-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
- IUPAC
- (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]pentanoic acid
- English name
- (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol, 2-[2,4,6-triiodo-3 ,5-bis(methylcarbamoyl)phenoxy]pentanoic acid
- Molecular formula
- C22H34I3N3O10
- Molecular weight
- 881.24
Names & synonyms
19080-48-9RefChem:388263DTXSID50940664(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;2-[2,4,6-triiodo-3,5-bis(methylcarbamoyl)phenoxy]pentanoic acid2-{3,5-Bis[hydroxy(methylimino)methyl]-2,4,6-triiodophenoxy}pentanoic acid--1-deoxy-1-(methylamino)-D-glucitol (1/1)2-{3,5-Bis[hydroxy(methylimino)methyl]-2,4,6-triiodophenoxy}pentanoic acid--1-deoxy-1-(methylamino)hexitol (1/1)(2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol, 2-[2,4,6-triiodo-3 ,5-bis(methylcarbamoyl)phenoxy]pentanoic acid
Database identifiers
- CAS
19080-48-9- PubChem CID
- 209015
- DTXSID
DTXSID50940664
Properties
Computed structural properties
- Topological polar surface area
- 218 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 13
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 612
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