Epicylindrospermopsin

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Properties Simple | Detailed

Formula C15H21N5O7S
IUPAC Name [(4s,5r,6s,8s,10r)-10-[(s)-(2,4-dioxo-1h-pyrimidin-6-yl)-hydroxy-methyl]-5-methyl-2,11,12-triazatricyclo[6.3.1.04,12]dodec-1-en-6-yl] hydrogen sulfate
Molecular Mass 415.422 g·mol−1
Heat of Formation -1120.1 ± 16.7 kJ·mol−1
Dipole Moment 4.95 ± 1.08 D
Volume 442.53 Å 3
Surface Area 369.84 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 2,4(1h,3h)-pyrimidinedione, 6-((s)-hydroxy(2as,3r,4s,5as,7r)-2,2a,3,4,5,5a,6,7-octahydro-3-methyl-4-(sulfooxy)-1h-1,8,8b-triazaacenaphthylen-7-yl)methyl)-
  • 2,4(1h,3h)-pyrimidinedione, 6-(hydroxy(2,2a,3,4,5,5a,6,7-octahydro-3-methyl-4-(sulfooxy)-1h-1,8,8b-triazaacenaphthylen-7-yl)methyl)-, (2a-alpha,3-alpha,4-alpha,5a- alpha,7-beta(r*))-(-)-
  • cylindrospermopsin
CAS Number(s)
  • 143545-90-8
InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N
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