(3aS,10aS)-3aa,4,9,10-Tetrahydro-2,6-Diamino-4a-[[(Sulfoaminocarbonyl)Oxy]Methyl]-1H,8H-Pyrrolo[1,2-c]Purine-9b,10,10-Triol 9-Sulfate
[CAS# 80173-30-4]

Identification

• Name: (3aS,10aS)-3aa,4,9,10-Tetrahydro-2,6-Diamino-4a-[[(Sulfoaminocarbonyl)Oxy]Methyl]-1H,8H-Pyrrolo[1,2-c]Purine-9b,10,10-Triol 9-Sulfate
• Molecular Formula: C₁₀H₁₇N₇O₁₁S₂
• Molecular Weight: 475.40
• CAS Registry Number: 80173-30-4
• SMILES: [C@@H]13NC(=NC12N(C[C@@H](O[S](O)(=O)=O)C2(O)O)C(=N[C@H]3COC(=O)N[S](O)(=O)=O)N)N
• InChI: 1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9?/m0/s1
• InChIKey: OKSSKVHGKYJNLL-ORQQJGPTSA-N

Properties

• Density: 2.614g/cm³ (Cal.)