(2S)-2-[[4-[(2-Amino-4-Oxo-7,8-Dihydro-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexanoic Acid
[CAS# 133648-13-2]

Identification

• Name: (2S)-2-[[4-[(2-Amino-4-Oxo-7,8-Dihydro-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexanoic Acid
• Synonyms: (2S)-2-[[4-[(2-Amino-4-Oxo-7,8-Dihydro-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-6-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexanoic Acid; (2S)-2-[[[4-[(2-Amino-4-Oxo-7,8-Dihydro-1H-Pteridin-6-Yl)Methylamino]Phenyl]-Oxomethyl]Amino]-6-[[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]Amino]Hexanoic Acid; (2S)-2-[[4-[(2-Amino-4-Keto-7,8-Dihydro-1H-Pteridin-6-Yl)Methylamino]Benzoyl]Amino]-6-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]Hexanoic Acid
• Molecular Formula: C₄₁H₃₇N₉O₉S
• Molecular Weight: 831.86
• CAS Registry Number: 133648-13-2
• SMILES: [C@H](NC(=O)C3=CC=C(NCC2=NC1=C(NC(=NC1=O)N)NC2)C=C3)(CCCCNC(=S)NC8=CC4=C(C5(OC4=O)C7=C(OC6=C5C=CC(=C6)O)C=C(O)C=C7)C=C8)C(=O)O
• InChI: 1S/C41H37N9O9S/c42-39-49-34-33(36(54)50-39)46-23(19-45-34)18-44-21-6-4-20(5-7-21)35(53)48-30(37(55)56)3-1-2-14-43-40(60)47-22-8-11-27-26(15-22)38(57)59-41(27)28-12-9-24(51)16-31(28)58-32-17-25(52)10-13-29(32)41/h4-13,15-17,30,44,51-52H,1-3,14,18-19H2,(H,48,53)(H,55,56)(H2,43,47,60)(H4,42,45,49,50,54)/t30-/m0/s1
• InChIKey: QOQGWHNDQWMTDJ-PMERELPUSA-N

Properties

• Density: 1.649g/cm³ (Cal.)