Cas no 13072-89-4 (6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-)

6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)- structure
13072-89-4 structure
Product Name:6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
CAS No:13072-89-4
MF:C11H15N3O7
MW:301.252702951431
CID:156595
PubChem ID:107878
Update Time:2025-04-19

6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)- Chemical and Physical Properties

Names and Identifiers

    • 6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
    • (4R)-4-(hydroxymethyl)-4-methyl-1-phenylpyrazolidin-3-one
    • 4,9-Anhydro-tetrodotoxin
    • 6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,...
    • anhydrotetrodotoxin
    • (4-beta,9-beta)-4,9-Dideoxy-4,9-epoxytetrodotoxin
    • 4,9-Anhydrotetrodotoxin
    • 4-beta,9-beta-Dideoxy-4,9-epoxytetrodotoxin
    • 6,10-Epoxy-4,8,11a-metheno-11aH-oxocino(4,3-f)(1,3,5)oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
    • Anhydroepitetrodotoxin
    • Tetrodotox
    • Tetrodotoxin, 4,9-anhydro-
    • Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, (4-beta,9-beta)- (9CI)
    • 4,9-Dideoxy-4β,9β-epoxytetrodotoxin
    • (8S)-4,9-Dideoxy-4β,9β-epoxytetrodotoxin
    • 4,9-anhydro-TTX
    • Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, (4beta,9beta)-
    • 6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol, 2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-, (4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-
    • Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, (4-beta,9-beta)-
    • (2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-ene-2,4,12-triol
    • 13072-89-4
    • DTXSID301019835
    • CHEBI:221694
    • 7-amino-2,4-dihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6-aza-8-azoniapentacyclo(7.4.1.13,12.05,11.05,14)pentadec-7-en-12-olate
    • (2S,3S,4S,5R,11S,12S)-7-amino-2-(hydroxymethyl)-10,13,15-trioxa-6,8-diazapentacyclo(7.4.1.13,12.05,11.05,14)pentadec-7-ene-2,4,12-triol
    • Tetrodotoxin, 4,9-dideoxy-4,9-epoxy-, (4-beta,9-beta)-(9CI)
    • DTXCID601477711
    • 7-amino-2,4-dihydroxy-2-(hydroxymethyl)-10,13,15-trioxa-6-aza-8-azoniapentacyclo[7.4.1.13,12.05,11.05,14]pentadec-7-en-12-olate
    • DA-70046
    • Inchi： 1S/C11H15N3O7/c12-8-13-6-2-4-9(17,1-15)5-3(16)10(2,14-8)7(19-6)11(18,20-4)21-5/h2-7,15-18H,1H2,(H3,12,13,14)/t2?,3-,4?,5+,6?,7+,9+,10-,11+/m1/s1
    • InChI Key： STNXQECXKDMLJK-NLWUVLGBSA-N
    • SMILES： O1[C@]2([C@@H]3[C@]45[C@@H]([C@@H]([C@](CO)(C1C4C(N=C(N)N5)O3)O)O2)O)O

Computed Properties

  • Exact Mass: 301.091
  • Monoisotopic Mass: 301.091
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 21
  • Rotatable Bond Count: 1
  • Complexity: 574
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 159A^2
  • XLogP3: -4.9

Experimental Properties

  • Density: 3.07
  • Boiling Point: 725.6°Cat760mmHg
  • Flash Point: 392.6°C
  • Refractive Index: 2.298

6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)- Pricemore >>

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6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)- Related Literature

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13072-89-4 (6,10-Epoxy-4,8,11a-metheno-11aH-oxocino[4,3-f][1,3,5]oxadiazepine-6,9,11-triol,2-amino-1,4,5a,6,8,9,10,11-octahydro-9-(hydroxymethyl)-,(4S,5aS,6S,8R,9S,10S,11S,11aR,12R)-) Related Products

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