(3S)-3,6-Diamino-N-[[(2S,5S,8Z,11S,15S)-15-Amino-11-[(4R)-2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl]-8-[(Carbamoylamino)Methylidene]-2-(Hydroxymethyl)-3,6,9,12,16-Pentaoxo-1,4,7,10,13-Pentazacyclohexadec-5-Yl]Methyl]Hexanamide
[CAS# 37280-35-6]

Identification

• Name: (3S)-3,6-Diamino-N-[[(2S,5S,8Z,11S,15S)-15-Amino-11-[(4R)-2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl]-8-[(Carbamoylamino)Methylidene]-2-(Hydroxymethyl)-3,6,9,12,16-Pentaoxo-1,4,7,10,13-Pentazacyclohexadec-5-Yl]Methyl]Hexanamide
• Synonyms: (3S)-3,6-Diamino-N-[[(2S,5S,8Z,11S,15S)-15-Amino-11-[(4R)-2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl]-2-(Hydroxymethyl)-3,6,9,12,16-Pentaoxo-8-(Ureidomethylene)-1,4,7,10,13-Pentazacyclohexadec-5-Yl]Methyl]Hexanamide; (3S)-3,6-Diamino-N-[[(2S,5S,8Z,11S,15S)-15-Amino-11-[(4R)-2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl]-3,6,9,12,16-Pentaketo-2-Methylol-8-(Ureidomethylene)-1,4,7,10,13-Pentazacyclohexadec-5-Yl]Methyl]Hexanamide; (3S)-3,6-Diamino-N-[[(2S,5S,8Z,11S,15S)-15-Amino-8-[(Aminocarbonylamino)Methylidene]-11-[(4R)-2-Amino-3,4,5,6-Tetrahydropyrimidin-4-Yl]-2-(Hydroxymethyl)-3,6,9,12,16-Pentaoxo-1,4,7,10,13-Pentazacyclohexadec-5-Yl]Methyl]Hexanamide
• Molecular Formula: C₂₅H₄₄N₁₄O₈
• Molecular Weight: 668.71
• CAS Registry Number: 37280-35-6
• SMILES: [C@H]1(NC(=NCC1)N)[C@@H]2NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC2=O)CO)CNC(=O)C[C@@H](N)CCCN)=C\NC(=O)N
• InChI: 1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9-/t11-,12-,13+,14-,16-,18-/m0/s1
• InChIKey: JNIIDKODPGHQSS-MPSMQSNBSA-N

Properties

• Density: 1.754g/cm³ (Cal.)