4-amino-N-(5-amino-4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanamide

• ChemBase ID: 131459
• Molecular Formular: C21H41N5O12
• Molecular Mass: 555.57654
• Monoisotopic Mass: 555.27517178
• SMILES: C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CN)O)O)N)N
• Canonical SMILES: NCCC(C(=O)NC1CC(N)C(C(C1O)OC1OC(C(C1O)O)CO)OC1OC(CN)C(C(C1N)O)O)O
• InChI: InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)
• InChIKey: XEQLFNPSYWZPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(5-amino-4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanamide
• IUPAC Traditional name: 4-amino-N-(5-amino-4-{[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-hydroxycyclohexyl)-2-hydroxybutanamide
• Synonyms: Butirosin A from Bacillus vitellinus

Database IDs

• CAS Number: 34291-02-6
• MDL Number: MFCD00078992
• PubChem SID: 162225737; 24892143
• PubChem CID: 2485

CALCULATED PROPERTIES

• Acid pKa: 12.164301
• H Acceptors: 16
• H Donor: 12
• LogD (pH = 5.5): -19.169127
• LogD (pH = 7.4): -13.847903
• Log P: -7.9540477
• Molar Refractivity: 123.8785 cm^3
• Polarizability: 52.044346 Å^3
• Polar Surface Area: 311.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: WK2302000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61-20/21/22
• Safety Statements: 53-22-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H332-H360
• GHS Precautionary statements: P201-P280-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95%