2-[4-(2,6-Dioxo-1,3-Dipropyl-7H-Purin-8-Yl)Phenoxy]-N-[2-[(3-Isothiocyanatophenyl)Carbamothioylamino]Ethyl]Acetamide
[CAS# 120059-19-0]

Identification

• Name: 2-[4-(2,6-Dioxo-1,3-Dipropyl-7H-Purin-8-Yl)Phenoxy]-N-[2-[(3-Isothiocyanatophenyl)Carbamothioylamino]Ethyl]Acetamide
• Synonyms: 2-[4-(2,6-Dioxo-1,3-Dipropyl-7H-Purin-8-Yl)Phenoxy]-N-[2-[[[(3-Isothiocyanatophenyl)Amino]-Thioxomethyl]Amino]Ethyl]Acetamide; 2-[4-(2,6-Diketo-1,3-Dipropyl-7H-Purin-8-Yl)Phenoxy]-N-[2-[(3-Isothiocyanatophenyl)Thiocarbamoylamino]Ethyl]Acetamide; 2-[4-(2,6-Dioxo-1,3-Dipropyl-7H-Purin-8-Yl)Phenoxy]-N-[2-[(3-Isothiocyanatophenyl)Carbamothioylamino]Ethyl]Ethanamide
• Molecular Formula: C₂₉H₃₂N₈O₄S₂
• Molecular Weight: 620.74
• CAS Registry Number: 120059-19-0
• SMILES: S=C=NC1=CC(=CC=C1)NC(NCCNC(COC4=CC=C(C2=NC3=C([NH]2)C(N(C(N3CCC)=O)CCC)=O)C=C4)=O)=S
• InChI: 1S/C29H32N8O4S2/c1-3-14-36-26-24(27(39)37(15-4-2)29(36)40)34-25(35-26)19-8-10-22(11-9-19)41-17-23(38)30-12-13-31-28(43)33-21-7-5-6-20(16-21)32-18-42/h5-11,16H,3-4,12-15,17H2,1-2H3,(H,30,38)(H,34,35)(H2,31,33,43)
• InChIKey: OKFOOQXOTKWKJI-UHFFFAOYSA-N

Properties

• Density: 1.385g/cm³ (Cal.)