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

• ChemBase ID: 105064
• Molecular Formular: C17H34N4O10
• Molecular Mass: 454.47266
• Monoisotopic Mass: 454.22749331
• SMILES: NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1O)O)OC1C(OC2OC(CN)C(C(C2N)O)O)C(N)CC(C1O)N
• InChI: InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2
• InChIKey: NSKGQURZWSPSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(aminomethyl)-6-[(4,6-diamino-2-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl)oxy]oxane-3,4-diol
• IUPAC Traditional name: ribostamycin
• Synonyms: XYLOSTASIN

Database IDs

• CAS Number: 50474-67-4
• PubChem SID: 162092113
• PubChem CID: 5066

CALCULATED PROPERTIES

• Acid pKa: 12.193866
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -17.199512
• LogD (pH = 7.4): -11.747448
• Log P: -6.4305787
• Molar Refractivity: 100.172 cm^3
• Polarizability: 42.763172 Å^3
• Polar Surface Area: 262.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 02158313

From Bacillus sp.