N-[6-[2-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrophenyl)Methylamino]Purin-9-Yl]Oxolan-2-Yl]Methylsulfanyl]Ethylamino]-6-Oxohexyl]-3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Carboxamide
[CAS# 147395-08-2]

Identification

• Name: N-[6-[2-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrophenyl)Methylamino]Purin-9-Yl]Oxolan-2-Yl]Methylsulfanyl]Ethylamino]-6-Oxohexyl]-3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Carboxamide
• Synonyms: N-[6-[2-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrophenyl)Methylamino]Purin-9-Yl]Tetrahydrofuran-2-Yl]Methylsulfanyl]Ethylamino]-6-Oxo-Hexyl]-3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Carboxamide; N-[6-[2-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrophenyl)Methylamino]-9-Purinyl]-2-Tetrahydrofuranyl]Methylthio]Ethylamino]-6-Oxohexyl]-3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Carboxamide; N-[6-[2-[[(2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-[(4-Nitrobenzyl)Amino]Purin-9-Yl]Tetrahydrofuran-2-Yl]Methylthio]Ethylamino]-6-Keto-Hexyl]-3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Carboxamide
• Molecular Formula: C₄₆H₄₄N₈O₁₂S
• Molecular Weight: 932.96
• CAS Registry Number: 147395-08-2
• SMILES: [C@H]1(O[C@@H]([C@@H](O)[C@H]1O)CSCCNC(=O)CCCCCNC(=O)C6=CC2=C(C3(OC2=O)C5=C(OC4=C3C=CC(=C4)O)C=C(O)C=C5)C=C6)[N]7C8=C(N=C7)C(=NC=N8)NCC9=CC=C([N+]([O-])=O)C=C9
• InChI: 1S/C46H44N8O12S/c55-28-10-13-32-34(19-28)64-35-20-29(56)11-14-33(35)46(32)31-12-7-26(18-30(31)45(61)66-46)43(60)48-15-3-1-2-4-37(57)47-16-17-67-22-36-39(58)40(59)44(65-36)53-24-52-38-41(50-23-51-42(38)53)49-21-25-5-8-27(9-6-25)54(62)63/h5-14,18-20,23-24,36,39-40,44,55-56,58-59H,1-4,15-17,21-22H2,(H,47,57)(H,48,60)(H,49,50,51)/t36-,39-,40-,44-/m1/s1
• InChIKey: CPYCKNMORRXMPZ-BDWBDYAHSA-N

Properties

• Density: 1.614g/cm³ (Cal.)