3,5-Dinitro-2-[[6-Oxo-6-[[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Amino]Hexyl]Amino]Benzoic Acid
[CAS# 103083-55-2]

Identification

• Name: 3,5-Dinitro-2-[[6-Oxo-6-[[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Amino]Hexyl]Amino]Benzoic Acid
• Synonyms: 3,5-Dinitro-2-[[6-Oxo-6-[[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Amino]Hexyl]Amino]Benzoic Acid; 3,5-Dinitro-2-[[6-Oxo-6-[[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Amino]Hexyl]Amino]Benzoic Acid; 2-[[6-Keto-6-[[(3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Amino]Hexyl]Amino]-3,5-Dinitro-Benzoic Acid
• Molecular Formula: C₁₉H₂₆N₄O₁₂
• Molecular Weight: 502.43
• CAS Registry Number: 103083-55-2
• SMILES: [C@H]1(O)C(O[C@@H]([C@@H](O)[C@@H]1O)CO)NC(=O)CCCCCNC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2C(=O)O
• InChI: 1S/C19H26N4O12/c24-8-12-15(26)16(27)17(28)18(35-12)21-13(25)4-2-1-3-5-20-14-10(19(29)30)6-9(22(31)32)7-11(14)23(33)34/h6-7,12,15-18,20,24,26-28H,1-5,8H2,(H,21,25)(H,29,30)/t12-,15-,16+,17-,18?/m1/s1
• InChIKey: AISZDEOVMGWSKK-OFSFNKJUSA-N

Properties

• Density: 1.618g/cm³ (Cal.)
• Boiling point: 855.355°C at 760 mmHg (Cal.)
• Flash point: 471.102°C (Cal.)