(2S,3S,4S)-2-{(1R)-2-Amino-1-[(2S,3R,4R,5R)-4-(Carbamoyloxy)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3-Methoxytetrahydro-2-Furanyl]-2-Oxoethoxy}-3,4-Dihydroxy-3,4-Dihydro-2H-Pyran-6-Carboxylic Acid

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Properties Simple | Detailed

Formula C18H22N4O13
IUPAC Name (2s,3s,4s)-2-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-carbamoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-3,4-dihydroxy-3,4-dihydro-2h-pyran-6-carboxylic acid
Molecular Mass 502.386 g·mol−1
Heat of Formation -2141.0 ± 16.7 kJ·mol−1
Dipole Moment 7.00 ± 1.08 D
Volume 529.59 Å 3
Surface Area 415.49 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,5s,6s)-6-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-aminocarbonyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-oxolan-2-yl]-2-oxo-ethoxy]-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5s,6s)-6-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-carbamoyloxy-5-(2,4-diketopyrimidin-1-yl)-3-methoxy-tetrahydrofuran-2-yl]-2-keto-ethoxy]-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5s,6s)-6-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-carbamoyloxy-5-(2,4-dioxo-1-pyrimidinyl)-3-methoxy-2-tetrahydrofuranyl]-2-oxoethoxy]-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5s,6s)-6-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-carbamoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-tetrahydrofuran-2-yl]-2-oxo-ethoxy]-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
  • (4s,5s,6s)-6-[(1r)-2-amino-1-[(2s,3r,4r,5r)-4-carbamoyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]-2-oxoethoxy]-4,5-dihydroxy-5,6-dihydro-4h-pyran-2-carboxylic acid
InChIKey RNRCUOCMUNIOMZ-UXNCIELQSA-N
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