(3aS-(3aalpha,4alpha,10aR*))-2,6-diamino-3a,4,8,9-tetrahydro-4-methyl-1H,10H-Pyrrolo(1,2-c)purine-10,10-diol
[CAS# 143084-69-9]

Identification

• Name: (3aS-(3aalpha,4alpha,10aR*))-2,6-diamino-3a,4,8,9-tetrahydro-4-methyl-1H,10H-Pyrrolo(1,2-c)purine-10,10-diol
• Synonyms: Decarbamoyloxysaxitoxin
• Molecular Formula: C₉H₁₆N₆O₂
• Molecular Weight: 240.26
• CAS Registry Number: 143084-69-9
• SMILES: [C@@H]12NC(=NC13N(C(=NC2C)N)CCC3(O)O)N
• InChI: 1S/C9H16N6O2/c1-4-5-9(14-6(10)13-5)8(16,17)2-3-15(9)7(11)12-4/h4-5,16-17H,2-3H2,1H3,(H2,11,12)(H3,10,13,14)/t4?,5-,9?/m0/s1
• InChIKey: ICEQSJLPASDDEC-LYNNSVJOSA-N

Properties

• Density: 2.091g/cm³ (Cal.)
• Boiling point: 529.55°C at 760 mmHg (Cal.)
• Flash point: 274.062°C (Cal.)