Neo-Saxitoxin
[CAS# 64296-20-4]

Identification

• Name: Neo-Saxitoxin
• Synonyms: Neo-Stx; Neo-Saxitoxin; 1H,10H-Pyrrolo(1,2-C)Purine-10,10-Diol, 2-Amino-4-((Aminocarbonyl)Oxy)Methyl-3A,4,5,6,8,9-Hexahydro-5-Hydroxy-6-Imino-, (3As,4R,10As)-
• Molecular Formula: C₁₀H₁₇N₇O₅
• Molecular Weight: 315.29
• CAS Registry Number: 64296-20-4
• SMILES: [C@@]123N(CCC1(O)O)C(N(O)[C@H]([C@@H]2NC(=N3)N)COC(=O)N)=N
• InChI: 1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,12,19-21H,1-3H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1
• InChIKey: PPEKGEBBBBNZKS-HGRQIUPRSA-N

Properties

• Density: 2.321g/cm³ (Cal.)
• Boiling point: 684.264°C at 760 mmHg (Cal.)
• Flash point: 367.63°C (Cal.)