Cylindrospermopsin

CAS Registry Number®

143545-90-8

CAS Name

Cylindrospermopsin

Molecular Formula

C15H21N5O7S

Molecular Mass

415.42

Cite this Page

Cylindrospermopsin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=143545-90-8 (retrieved 2024-12-23) (CAS RN: 143545-90-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1

InChIKey

InChIKey=LHJPHMKIGRLKDR-VDPNAHCISA-N

SMILES

C[C@@H]1[C@@]2(N3[C@@](C[C@]([C@@H](O)C4=CC(=O)NC(=O)N4)(N=C3NC2)[H])(C[C@@H]1OS(=O)(=O)O)[H])[H]

Canonical SMILES

O=C1C=C(NC(=O)N1)C(O)C2N=C3NCC4N3C(C2)CC(OS(=O)(=O)O)C4C

Other Names for this Substance

  • 2,4(1H,3H)-Pyrimidinedione, 6-[(R)-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]-, [2aS-[2aα,3α,4α,5aα,7β(S*)]]-
  • 1H-1,8,8b-Triazaacenaphthylene, 2,4(1H,3H)-pyrimidinedione deriv.
  • 6-[(R)-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
  • Cylindrospermopsine

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