3,5-dihydroxy-2-{[(1Z)-4-hydroxy-3-[(2E)-1-hydroxy-2-[(2-nitro-1,3-thiazol-5-yl)imino]ethoxy]-1-[(2-nitro-1,3-thiazol-5-yl)imino]butan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase ID: 194361
• Molecular Formular: C20H24N6O14S2
• Molecular Mass: 636.56636
• Monoisotopic Mass: 636.07919148
• SMILES: c1(sc(cn1)/N=C\C(OC1C(C(C(C(O1)CO)O)OC(=O)C)O)C(OC(/C=N/c1sc([N+](=O)[O-])nc1)O)CO)[N+](=O)[O-]
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)/C=N\c1cnc(s1)[N+](=O)[O-])OC(/C=N/c1cnc(s1)[N+](=O)[O-])O
• InChI: InChI=1S/C20H24N6O14S2/c1-8(29)37-17-15(31)11(7-28)40-18(16(17)32)39-9(2-21-12-3-23-19(41-12)25(33)34)10(6-27)38-14(30)5-22-13-4-24-20(42-13)26(35)36/h2-5,9-11,14-18,27-28,30-32H,6-7H2,1H3/b21-2-,22-5+
• InChIKey: DMECOIPUHDHTMN-ZWFSTEFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-{[(1Z)-4-hydroxy-3-[(2E)-1-hydroxy-2-[(2-nitro-1,3-thiazol-5-yl)imino]ethoxy]-1-[(2-nitro-1,3-thiazol-5-yl)imino]butan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC Traditional name: 3,5-dihydroxy-2-{[(1Z)-4-hydroxy-3-[(2E)-1-hydroxy-2-[(2-nitro-1,3-thiazol-5-yl)imino]ethoxy]-1-[(2-nitro-1,3-thiazol-5-yl)imino]butan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl acetate

Database IDs

• PubChem SID: 164250271
• PubChem CID: 16398306

CALCULATED PROPERTIES

• Acid pKa: 11.4092455
• H Acceptors: 17
• H Donor: 5
• LogD (pH = 5.5): -0.74208546
• LogD (pH = 7.4): -0.7421265
• Log P: -0.742084
• Molar Refractivity: 137.918 cm^3
• Polarizability: 52.71769 Å^3
• Polar Surface Area: 297.28 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Polymer:n = 50-52
• Classification: Rare Derivatives of Natural Compounds