(2S,3S,4R,5R)-5-[6-Amino-2-[2-[4-[3-[2-[(4-Isothiocyanatophenyl)Carbamothioylamino]Ethylamino]-3-Oxopropyl]Phenyl]Ethylamino]Purin-9-Yl]-N-Ethyl-3,4-Dihydroxyoxolane-2-Carboxamide
[CAS# 129666-43-9]

Identification

• Name: (2S,3S,4R,5R)-5-[6-Amino-2-[2-[4-[3-[2-[(4-Isothiocyanatophenyl)Carbamothioylamino]Ethylamino]-3-Oxopropyl]Phenyl]Ethylamino]Purin-9-Yl]-N-Ethyl-3,4-Dihydroxyoxolane-2-Carboxamide
• Synonyms: (2S,3S,4R,5R)-5-[6-Amino-2-[2-[4-[3-[2-[(4-Isothiocyanatophenyl)Carbamothioylamino]Ethylamino]-3-Oxo-Propyl]Phenyl]Ethylamino]Purin-9-Yl]-N-Ethyl-3,4-Dihydroxy-Tetrahydrofuran-2-Carboxamide; (2S,3S,4R,5R)-5-[6-Amino-2-[2-[4-[3-[2-[[[(4-Isothiocyanatophenyl)Amino]-Thioxomethyl]Amino]Ethylamino]-3-Oxopropyl]Phenyl]Ethylamino]-9-Purinyl]-N-Ethyl-3,4-Dihydroxy-2-Tetrahydrofurancarboxamide; (2S,3S,4R,5R)-5-[6-Amino-2-[2-[4-[3-[2-[(4-Isothiocyanatophenyl)Thiocarbamoylamino]Ethylamino]-3-Keto-Propyl]Phenyl]Ethylamino]Purin-9-Yl]-N-Ethyl-3,4-Dihydroxy-Tetrahydrofuran-2-Carboxamide
• Molecular Formula: C₃₃H₃₉N₁₁O₅S₂
• Molecular Weight: 733.86
• CAS Registry Number: 129666-43-9
• SMILES: S=C=NC5=CC=C(NC(=S)NCCNC(=O)CCC4=CC=C(CCNC3=NC1=C(N=C[N]1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)C(=O)NCC)C(=N3)N)C=C4)C=C5
• InChI: 1S/C33H39N11O5S2/c1-2-35-30(48)27-25(46)26(47)31(49-27)44-17-39-24-28(34)42-32(43-29(24)44)37-14-13-20-5-3-19(4-6-20)7-12-23(45)36-15-16-38-33(51)41-22-10-8-21(9-11-22)40-18-50/h3-6,8-11,17,25-27,31,46-47H,2,7,12-16H2,1H3,(H,35,48)(H,36,45)(H2,38,41,51)(H3,34,37,42,43)/t25-,26+,27-,31+/m0/s1
• InChIKey: FTAPSPXPTGWVGV-OVDFTCDZSA-N

Properties

• Density: 1.523g/cm³ (Cal.)