(2R,3R,4S,5S,6S)-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-5-amino-6-(hydroxymethyl)oxane-3,4-diol; sulfuric acid

• ChemBase ID: 313045
• Molecular Formular: C21H43N5O15S
• Molecular Mass: 637.65562
• Monoisotopic Mass: 637.2476367
• SMILES: [C@H]12[C@@H]([C@@H]([C@@H]([C@H](O1)O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)N)CO)NC)O)O[C@@H]([C@@H](C2)N)O[C@H]1[C@@H]([C@H]([C@@H](C[C@@H]1N)N)O)O.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.CN[C@@H]1[C@H](O[C@@H]2[C@@H]([C@@H]1O)O[C@@H]([C@@H](C2)N)O[C@@H]1[C@@H](N)C[C@H]([C@@H]([C@H]1O)O)N)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)N
• InChI: InChI=1S/C21H41N5O11.H2O4S/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31;1-5(2,3)4/h5-21,26-32H,2-4,22-25H2,1H3;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-;/m1./s1
• InChIKey: WGLYHYWDYPSNPF-RQFIXDHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6S)-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)-octahydropyrano[3,2-b]pyran-2-yl]oxy}-5-amino-6-(hydroxymethyl)oxane-3,4-diol; sulfuric acid
• IUPAC Traditional name: apramycin; sulfuric acid
• Synonyms: Apramycin Sulfate

Database IDs

• CAS Number: 65710-07-8

CALCULATED PROPERTIES

• Acid pKa: 12.28959
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -20.033087
• LogD (pH = 7.4): -12.852177
• Log P: -6.5081105
• Molar Refractivity: 120.9143 cm^3
• Polarizability: 51.61567 Å^3
• Polar Surface Area: 283.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sulfate