Ethanethioic Acid S-[1-[2-(Acetyloxy)Ethyl]-2-[[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]Formylamino]-1-Propen-1-Yl]Ester
[CAS# 299-89-8]

Identification

• Name: Ethanethioic Acid S-[1-[2-(Acetyloxy)Ethyl]-2-[[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]Formylamino]-1-Propen-1-Yl]Ester
• Synonyms: [(E)-3-Acetylsulfanyl-4-[(4-Amino-2-Methylpyrimidin-5-Yl)Methyl-Formylamino]Pent-3-Enyl] Acetate; [3-Acetylsulfanyl-4-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methyl-Formyl-Amino]Pent-3-Enyl] Acetate; [(E)-3-Acetylsulfanyl-4-[(4-Amino-2-Methyl-Pyrimidin-5-Yl)Methyl-Formyl-Amino]Pent-3-Enyl] Acetate
• Molecular Formula: C₁₆H₂₂N₄O₄S
• Molecular Weight: 366.43
• CAS Registry Number: 299-89-8
• SMILES: C1=NC(=NC(=C1CN(C(=C(\CCOC(C)=O)SC(C)=O)/C)C=O)N)C
• InChI: 1S/C16H22N4O4S/c1-10(15(25-13(4)23)5-6-24-12(3)22)20(9-21)8-14-7-18-11(2)19-16(14)17/h7,9H,5-6,8H2,1-4H3,(H2,17,18,19)/b15-10+
• InChIKey: ISIPQAHMLLFSFR-XNTDXEJSSA-N

Properties

• Density: 1.272g/cm³ (Cal.)
• Boiling point: 595.296°C at 760 mmHg (Cal.)
• Flash point: 313.824°C (Cal.)