4-amino-2-[(4,6-diamino-3-{[2-amino-5-(aminomethyl)-4-hydroxycyclohexyl]methyl}-2-hydroxycyclohexyl)oxy]-6-(hydroxymethyl)oxane-3,5-diol

• ChemBase ID: 106178
• Molecular Formular: C20H41N5O7
• Molecular Mass: 463.56884
• Monoisotopic Mass: 463.30059868
• SMILES: NCC1CC(CC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O
• Canonical SMILES: NCC1CC(CC2C(N)CC(C(C2O)OC2OC(CO)C(C(C2O)N)O)N)C(CC1O)N
• InChI: InChI=1S/C20H41N5O7/c21-5-8-1-7(10(22)4-13(8)27)2-9-11(23)3-12(24)19(16(9)28)32-20-18(30)15(25)17(29)14(6-26)31-20/h7-20,26-30H,1-6,21-25H2
• InChIKey: URAQODZICXRWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[(4,6-diamino-3-{[2-amino-5-(aminomethyl)-4-hydroxycyclohexyl]methyl}-2-hydroxycyclohexyl)oxy]-6-(hydroxymethyl)oxane-3,5-diol
• IUPAC Traditional name: 4-amino-2-[(4,6-diamino-3-{[2-amino-5-(aminomethyl)-4-hydroxycyclohexyl]methyl}-2-hydroxycyclohexyl)oxy]-6-(hydroxymethyl)oxane-3,5-diol
• Synonyms: TOBRAMYCIN, U.S.P.

Database IDs

• CAS Number: 32986-56-4
• PubChem SID: 162089012
• PubChem CID: 44134972

CALCULATED PROPERTIES

• Acid pKa: 12.65352
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -20.36487
• LogD (pH = 7.4): -15.64179
• Log P: -5.9796314
• Molar Refractivity: 113.9693 cm^3
• Polarizability: 47.596 Å^3
• Polar Surface Area: 249.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: USP