Polyoxin A

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Properties Simple | Detailed

Formula C23H32N6O14++
IUPAC Name (2s,3z)-1-[(2s)-2-[[(2s,3s,4s)-2-amino-5-carbamoyloxy-3,4-dihydroxy-pentanoyl]amino]-2-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]acetyl]-3-ethylidene-azetidine-2-carboxylic acid
Molecular Mass 616.532 g·mol−1
Heat of Formation -2421.8 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 664.0 Å 3
Surface Area 492.89 Å 2
HOMO Energy -10.07 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3z)-1-[(2s)-2-[[(2s,3s,4s)-2-amino-5-aminocarbonyloxy-3,4-dihydroxy-pentanoyl]amino]-2-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]ethanoyl]-3-ethylidene-azetidine-2-carboxylic acid
  • (2s,3z)-1-[(2s)-2-[[(2s,3s,4s)-2-amino-5-carbamoyloxy-3,4-dihydroxy-1-oxopentyl]amino]-2-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-1-pyrimidinyl]-2-tetrahydrofuranyl]-1-oxoethyl]-3-ethylidene-2-azetidinecarboxylic acid
  • (2s,3z)-1-[(2s)-2-[[(2s,3s,4s)-2-amino-5-carbamoyloxy-3,4-dihydroxy-pentanoyl]amino]-2-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]acetyl]-3-ethylidene-azetidine-2-carboxylic acid
  • (2s,3z)-1-[(2s)-2-[[(2s,3s,4s)-2-amino-5-carbamoyloxy-3,4-dihydroxy-pentanoyl]amino]-2-[(2r,3s,4r,5r)-5-(2,4-diketo-5-methylol-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]acetyl]-3-ethylidene-azetidine-2-carboxylic acid
  • (2s,3z)-1-[(2s)-2-[[(2s,3s,4s)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
  • (s-(e))-1-(5-((2-amino-5-o-(aminocarbonyl)-2-deoxy-l-xylonoyl)amino)-1,5-dideoxy-1-(3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2h)-pyrimidinyl)-beta-d-allofuranuronoyl)-3-ethylidene-2- azetidinecarboxylic acid
  • 2-azetidinecarboxylic acid, 1-(5-(2-amino-2-deoxy-l-xylonamido)-1,5-dideoxy-1-(3,4-dihydro-5-(hydroxymethyl)-2,4-dioxo-1(2h)-pyrimidinyl)-beta-d-allofuranuronoyl)-3-ethylidene-, monocarbamate (ester), (e)-l-
CAS Number(s)
  • 19396-03-3
InChIKey PQAGMWMKVWTHJU-ATETYRDMSA-N
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