(5R,10S)-7,9-Dibromo-N-{(2S)-4-[(Diaminomethylene)Amino]-2-Hydroxybutyl}-10-Hydroxy-8-Methoxy-1-Oxa-2-Azaspiro[4.5]Deca-2,6,8-Triene-3-Carboxamide

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Properties Simple | Detailed

Formula C15H21Br2N5O5
IUPAC Name (5r,6s)-7,9-dibromo-n-[(2s)-4-guanidino-2-hydroxy-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Molecular Mass 511.166 g·mol−1
Heat of Formation -510.6 ± 16.7 kJ·mol−1
Dipole Moment 2.71 ± 1.08 D
Volume 470.83 Å 3
Surface Area 413.39 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6s)-7,9-dibromo-n-[(2s)-4-(diaminomethylideneamino)-2-hydroxy-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • (5r,6s)-7,9-dibromo-n-[(2s)-4-(diaminomethylideneamino)-2-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • (5r,6s)-7,9-dibromo-n-[(2s)-4-guanidino-2-hydroxy-butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • (5r,6s)-7,9-dibromo-n-[(2s)-4-guanidino-2-hydroxybutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
  • 1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, n-[4-[(aminoiminomethyl)amino]-2-hydroxybutyl]-7,9-dibromo-10-hydroxy-8-methoxy-, (5r,10s)-
  • 7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-aza-spiro[4.5]deca-2,6,8-triene-3-carboxylic acid (4-guanidino-2-hydroxy-butyl)-amide
  • caissarine a
  • rel-(5r,10s)-n-(4-{[amino(imino)methyl]amino}-2-hydroxybutyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
InChIKey RXBVKUAAUFHYBW-OOYYTLRYSA-N
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Elements H C O Br N