3,6-Diamino-N-[(6E)-3-(2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl)-6-[(Carbamoylamino)Methylidene]-9-[(3,6-Diaminohexanoylamino)Methyl]-12-(Hydroxymethyl)-2,5,8,11,14-Pentaoxo-1,4,7,10,13-Pentazacyclohexadec-15-Yl]Hexanamide
[CAS# 74240-43-0]

Identification

• Name: 3,6-Diamino-N-[(6E)-3-(2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl)-6-[(Carbamoylamino)Methylidene]-9-[(3,6-Diaminohexanoylamino)Methyl]-12-(Hydroxymethyl)-2,5,8,11,14-Pentaoxo-1,4,7,10,13-Pentazacyclohexadec-15-Yl]Hexanamide
• Synonyms: 3,6-Diamino-N-[(6E)-3-(2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl)-9-[(3,6-Diaminohexanoylamino)Methyl]-12-(Hydroxymethyl)-2,5,8,11,14-Pentaoxo-6-(Ureidomethylene)-1,4,7,10,13-Pentazacyclohexadec-15-Yl]Hexanamide; 3,6-Diamino-N-[(6E)-3-(2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl)-9-[[(3,6-Diamino-1-Oxohexyl)Amino]Methyl]-12-(Hydroxymethyl)-2,5,8,11,14-Pentaoxo-6-(Ureidomethylene)-1,4,7,10,13-Pentazacyclohexadec-15-Yl]Hexanamide; 3,6-Diamino-N-[(6E)-3-(2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl)-9-[(3,6-Diaminohexanoylamino)Methyl]-2,5,8,11,14-Pentaketo-12-Methylol-6-(Ureidomethylene)-1,4,7,10,13-Pentazacyclohexadec-15-Yl]Hexanamide
• Molecular Formula: C₃₁H₅₆N₁₆O₉
• Molecular Weight: 796.89
• CAS Registry Number: 74240-43-0
• SMILES: C(NC(=O)CC(N)CCCN)C1NC(=O)C(NC(=O)C(NC(=O)CC(N)CCCN)CNC(=O)C(NC(=O)\C(NC1=O)=C/NC(=O)N)C2NC(=NCC2)N)CO
• InChI: 1S/C31H56N16O9/c32-6-1-3-15(34)9-22(49)39-11-19-26(52)43-20(13-41-31(37)56)27(53)47-24(17-5-8-38-30(36)46-17)29(55)40-12-18(25(51)45-21(14-48)28(54)44-19)42-23(50)10-16(35)4-2-7-33/h13,15-19,21,24,48H,1-12,14,32-35H2,(H,39,49)(H,40,55)(H,42,50)(H,43,52)(H,44,54)(H,45,51)(H,47,53)(H3,36,38,46)(H3,37,41,56)/b20-13+
• InChIKey: NNHAOUAWUNAJJO-DEDYPNTBSA-N

Properties

• Density: 1.674g/cm³ (Cal.)