(2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3S,4R,5R)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-4-Hydroxy-3-Methoxytetrahydro-2-Furanyl]-2-Oxoethoxy}-3,4-Dihydroxy-N-[(3S)-2-Oxo-3-Azepanyl]-3,4-Dihydro-2H-Pyran-6-Carboxamide

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Properties Simple | Detailed

Formula C23H31N5O12++
IUPAC Name (2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-n-[(3s)-2-oxoazepan-3-yl]-3,4-dihydro-2h-pyran-6-carboxamide
Molecular Mass 569.519 g·mol−1
Heat of Formation -2066.3 ± 16.7 kJ·mol−1
Dipole Moment 11.13 ± 1.08 D
Volume 621.29 Å 3
Surface Area 457.1 Å 2
HOMO Energy -9.65 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (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
  • (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-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxy-oxolan-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-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-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
  • (6-{(1r)[(2s,3s,4r,5r)-5-(2,4-dioxo(1,3-dihydropyrimidinyl))-4-hydroxy-3-methoxyoxolan-2-yl]carbamoylmethoxy}(4s,5s,6s)-4,5-dihydroxy(4h-5,6-dihydropyran-2-yl))-n-((3s)-2-oxoazaperhydroepin-3-yl)carboxamide
  • 446s3-1
  • antibiotic 446s3-1
  • beta-d-allofuranuronamide, 1-deoxy-5-o-(4-deoxy-n-(hexahydro-2-oxo-1h-azepin-3-yl)-beta-l-erythro-hex-4-enopyranuronamidosyl)-1-(3,4-dihydro-2,4-dioxo-1(2h)-pyrimidinyl)-3-o-methyl-, (s)-
CAS Number(s)
  • 102770-00-3
InChIKey BISOEENGZHMDEO-RLXIHFJVSA-N
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