1-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2S,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine

• ChemBase ID: 183091
• Molecular Formular: C21H41N7O12
• Molecular Mass: 583.58994
• Monoisotopic Mass: 583.28131979
• SMILES: [C@H]1([C@@]([C@@H](O[C@@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)NC(=N)N)O)NC(=N)N)C)(O)CO)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC
• Canonical SMILES: OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)CO)C)[C@H]([C@@H]([C@H]1O)O)NC
• InChI: InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,21+/m0/s1
• InChIKey: ASXBYYWOLISCLQ-PELKERTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2S,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine
• IUPAC Traditional name: 1-[(1S,2S,3R,4S,5S,6R)-3-carbamimidamido-4-{[(2S,3R,4R,5S)-3-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy}-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy}-2,5,6-trihydroxycyclohexyl]guanidine

Database IDs

• PubChem SID: 164239001
• PubChem CID: 16395614

CALCULATED PROPERTIES

• Acid pKa: 12.219626
• H Acceptors: 19
• H Donor: 15
• LogD (pH = 5.5): -14.309652
• LogD (pH = 7.4): -12.557682
• Log P: -7.4748745
• Molar Refractivity: 150.4536 cm^3
• Polarizability: 53.031017 Å^3
• Polar Surface Area: 334.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds