(1aS,8S,8aR,8bS)-8-[[(Aminocarbonyl)Oxy]Methyl]-1,1a,2,8,8a,8b-Hexahydro-8a-Methoxy-5-Methyl-6-(1H-Pyrazole-3-Ylamino)Azirino[2',3':3,4]Pyrrolo[1,2-a]Indole-4,7-Dione
[CAS# 84397-45-5]

Identification

• Name: (1aS,8S,8aR,8bS)-8-[[(Aminocarbonyl)Oxy]Methyl]-1,1a,2,8,8a,8b-Hexahydro-8a-Methoxy-5-Methyl-6-(1H-Pyrazole-3-Ylamino)Azirino[2',3':3,4]Pyrrolo[1,2-a]Indole-4,7-Dione
• Synonyms: N(6)-1H-Pyrazol-3-Ylmitomycin C
• Molecular Formula: C₁₈H₂₀N₆O₅
• Molecular Weight: 400.39
• CAS Registry Number: 84397-45-5
• SMILES: [C@@H]15[C@@H]([C@]4(N(C1)C2=C(C(C(=C(C2=O)C)NC3=NN=CC3)=O)[C@H]4COC(N)=O)OC)N5
• InChI: 1S/C18H20N6O5/c1-7-12(22-10-3-4-20-23-10)15(26)11-8(6-29-17(19)27)18(28-2)16-9(21-16)5-24(18)13(11)14(7)25/h4,8-9,16,21H,3,5-6H2,1-2H3,(H2,19,27)(H,22,23)/t8-,9+,16+,18-/m1/s1
• InChIKey: DIKDKOCWUWGSAL-RZFCUZHBSA-N

Properties

• Density: 1.867g/cm³ (Cal.)
• Boiling point: 637.77°C at 760 mmHg (Cal.)
• Flash point: 339.511°C (Cal.)