2-[6-[2-[2,4-Bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid
Basic information
- CAS
123482-11-1- Standard SMILES
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(OC2OC(CO)C(O)C2(O)C(=O)O)C1O- InChIKey
ILBIJYYHQHTSRJ-UHFFFAOYSA-N- Molecular formula
- C27H47N7O18
- Average molar mass
- 757.7 g/mol
- Monoisotopic mass
- 757.29775768
Names & identifiers
- Preferred name
- 2-[6-[2-[2,4-Bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid
- IUPAC
- 2-[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acid
- English name
- ashimycin A
- Molecular formula
- C27H47N7O18
- Molecular weight
- 757.69818
Names & synonyms
D-Streptamine, O-2-C-carboxypentofuranosyl-(1-4)-O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1-2)-O-5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl-(1-4)-N,N'-bis(aminoiminomethyl)-2-[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)-5-(methylamino)oxan-3-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolane-3-carboxylic acidorb2943018SCHEMBL29886132DTXSID70924507TN90382,4-Bis(carbamimidoylamino)-3,5,6-trihydroxycyclohexyl 2-C-carboxypentofuranosyl-(1->4)-2-deoxy-2-(methylamino)hexopyranosyl-(1->2)-5-deoxy-3-C-formylpentofuranoside2,4-Dicarbamimidamido-3,5,6-trihydroxycyclohexyl 2-C-carboxypentofuranosyl-(1->4)-2-deoxy-2-(methylamino)hexopyranosyl-(1->2)-5-deoxy-3-C-formylpentofuranosideashimycin A
Database identifiers
- CAS
123482-11-1
Properties
Computed structural properties
- XLogP
- -12.4
- Topological polar surface area
- 433 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 13
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,330
Chemistry & industry
Applications
UsesAshimycin A is a Streptomycin (HY-B1906) analogue with a broad-spectrum antibacterial activity[1].
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Compound notes
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