(4S,5S,6S)-6-[(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-3-Methoxyoxolan-2-Yl]-2-Oxoethoxy]-4,5-Dihydroxy-N-[(3S)-2-Oxoazepan-3-Yl]-5,6-Dihydro-4H-Pyran-2-Carboxamide
[CAS# 102770-00-3]

Identification

• Name: (4S,5S,6S)-6-[(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-3-Methoxyoxolan-2-Yl]-2-Oxoethoxy]-4,5-Dihydroxy-N-[(3S)-2-Oxoazepan-3-Yl]-5,6-Dihydro-4H-Pyran-2-Carboxamide
• Synonyms: (4S,5S,6S)-6-[(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-3-Methoxy-Tetrahydrofuran-2-Yl]-2-Oxo-Ethoxy]-4,5-Dihydroxy-N-[(3S)-2-Oxoazepan-3-Yl]-5,6-Dihydro-4H-Pyran-2-Carboxamide; (4S,5S,6S)-6-[(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-3-Methoxy-2-Tetrahydrofuranyl]-2-Oxoethoxy]-4,5-Dihydroxy-N-[(3S)-2-Oxo-3-Azepanyl]-5,6-Dihydro-4H-Pyran-2-Carboxamide; (4S,5S,6S)-6-[(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-3-Methoxy-Tetrahydrofuran-2-Yl]-2-Keto-Ethoxy]-4,5-Dihydroxy-N-[(3S)-2-Ketoazepan-3-Yl]-5,6-Dihydro-4H-Pyran-2-Carboxamide
• Molecular Formula: C₂₃H₃₁N₅O₁₂
• Molecular Weight: 569.52
• CAS Registry Number: 102770-00-3
• SMILES: [C@@H]2(O[C@@H](N1C(=O)NC(=O)C=C1)[C@H](O)[C@@H]2OC)[C@@H](O[C@H]3OC(=C[C@H](O)[C@@H]3O)C(=O)N[C@@H]4C(=O)NCCCC4)C(=O)N
• InChI: 1S/C23H31N5O12/c1-37-15-14(32)21(28-7-5-12(30)27-23(28)36)39-16(15)17(18(24)33)40-22-13(31)10(29)8-11(38-22)20(35)26-9-4-2-3-6-25-19(9)34/h5,7-10,13-17,21-22,29,31-32H,2-4,6H2,1H3,(H2,24,33)(H,25,34)(H,26,35)(H,27,30,36)/t9-,10-,13-,14+,15-,16-,17+,21+,22+/m0/s1
• InChIKey: BISOEENGZHMDEO-RLXIHFJVSA-N

Properties

• Density: 1.604g/cm³ (Cal.)

References

• (1): Funabashi et al.. An ATP-independent strategy for amide bond formation in antibiotic biosynthesis, Nature Chemical Biology, 2010