4-amino-2-[(4,6-diamino-3-{[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl)oxy]-6-(hydroxymethyl)oxane-3,5-diol; sulfuric acid

• ChemBase ID: 106177
• Molecular Formular: C18H39N5O13S
• Molecular Mass: 565.59296
• Monoisotopic Mass: 565.22650733
• SMILES: NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NCC1OC(OC2C(N)CC(C(C2O)OC2OC(CO)C(C(C2O)N)O)N)C(CC1O)N
• InChI: InChI=1S/C18H37N5O9.H2O4S/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18;1-5(2,3)4/h5-18,24-28H,1-4,19-23H2;(H2,1,2,3,4)
• InChIKey: ZEUUPKVZFKBXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-[(4,6-diamino-3-{[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy}-2-hydroxycyclohexyl)oxy]-6-(hydroxymethyl)oxane-3,5-diol; sulfuric acid
• IUPAC Traditional name: @tobramycin; sulfuric acid
• Synonyms: D-Streptamine, O-3-amino-3-deoxy-alpha-D-glucopyranosyl-(1-->6)-O-[2,6-diamino-2,3,6-trideoxy-alpha-D-ribo-hexopyranosyl-(1-->4)]-2-deoxy-, sulfate salt (2:5); Gernebcin; Nebcin; Obracine; TOBRAMYCIN SULFATE, USP GRADE

Database IDs

• CAS Number: 79645-27-5
• EC Number: 256-499-2
• PubChem SID: 162087305
• PubChem CID: 54413

CALCULATED PROPERTIES

• Acid pKa: 12.542545
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -20.344318
• LogD (pH = 7.4): -13.627587
• Log P: -6.4775004
• Molar Refractivity: 106.6949 cm^3
• Polarizability: 45.42405 Å^3
• Polar Surface Area: 268.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: WK2110000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/21/22-61
• Safety Statements: S:22-36/37/39-45

Product Information

• Grade: USP