(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
Basic information
- CAS
12772-35-9- Standard SMILES
NCC[C@@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O- InChIKey
XEQLFNPSYWZPOW-NUOYRARPSA-N- Molecular formula
- C21H41N5O12
- Average molar mass
- 555.6 g/mol
- Monoisotopic mass
- 555.27517176
Names & identifiers
- Preferred name
- (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
- IUPAC
- (2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
Names & synonyms
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamideButirosin [INN]Butirosine [INN-French]Butirosinum [INN-Latin]Butirosina [INN-Spanish]UNII-8S52KR0L58NS00126579
Database identifiers
- CAS
12772-35-9- PubChem CID
- 72393
Properties
Computed structural properties
- XLogP
- -7.3
- Topological polar surface area
- 312 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 10
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 772
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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