Decarbamoylneosaxitoxin
[CAS# 68683-58-9]

Identification

• Name: Decarbamoylneosaxitoxin
• Synonyms: 1H,10H-Pyrrolo(1,2-C)Purine-10,10-Diol, 2-Amino-3A,4,5,6,8,9-Hexahydro-5-Hydroxy-4-(Hydroxymethyl)-6-Imino-, (3As-(3Aalpha,4Alpha,10Ar*))-; Decarbamoylneosaxitoxin
• Molecular Formula: C₉H₁₆N₆O₄
• Molecular Weight: 272.26
• CAS Registry Number: 68683-58-9
• SMILES: [C@@]123N(CCC1(O)O)C(N(O)[C@H]([C@@H]2NC(=N3)N)CO)=N
• InChI: 1S/C9H16N6O4/c10-6-12-5-4(3-16)15(19)7(11)14-2-1-8(17,18)9(5,14)13-6/h4-5,11,16-19H,1-3H2,(H3,10,12,13)/t4-,5-,9-/m0/s1
• InChIKey: KUMXVBFFVVLQFX-PJPYAQQDSA-N

Properties

• Density: 2.338g/cm³ (Cal.)
• Boiling point: 597.545°C at 760 mmHg (Cal.)
• Flash point: 315.184°C (Cal.)