Pacidamycin 3
[CAS# 121280-49-7]

Identification

• Name: Pacidamycin 3
• Synonyms: 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-[[(2S)-2-Aminopropanoyl]Amino]-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-5-Oxo-Heptanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[[(6S)-2,6-Diamino-3-[[(2S)-2-[[(2S)-2-Amino-1-Oxopropyl]Amino]-3-(3-Hydroxyphenyl)-1-Oxopropyl]-Methylamino]-1,5-Dioxoheptyl]-[(E)-[5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[(6S)-3-[[(2S)-2-(Alanylamino)-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-2,6-Diamino-5-Keto-Heptanoyl]-[(E)-[5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-(3-Hydroxyphenyl)Propionic Acid
• Molecular Formula: C₃₉H₄₉N₉O₁₃
• Molecular Weight: 851.87
• CAS Registry Number: 121280-49-7
• SMILES: [C@@H](NC(=O)[C@@H](N)C)(C(=O)N(C(C(N)C(=O)N(\C=C/2OC(N1C(=O)NC(=O)C=C1)C(O)C2)C(=O)NC(C(=O)O)CC3=CC=CC(=C3)O)CC(=O)[C@@H](N)C)C)CC4=CC=CC(=C4)O
• InChI: 1S/C39H49N9O13/c1-19(40)29(51)17-28(46(3)34(55)26(43-33(54)20(2)41)14-21-6-4-8-23(49)12-21)32(42)35(56)48(38(59)44-27(37(57)58)15-22-7-5-9-24(50)13-22)18-25-16-30(52)36(61-25)47-11-10-31(53)45-39(47)60/h4-13,18-20,26-28,30,32,36,49-50,52H,14-17,40-42H2,1-3H3,(H,43,54)(H,44,59)(H,57,58)(H,45,53,60)/b25-18+/t19-,20-,26-,27?,28?,30?,32?,36?/m0/s1
• InChIKey: YSDRMMXKDVSBJZ-VTBPMDGBSA-N

Properties

• Density: 1.489g/cm³ (Cal.)