Cas no 112318-40-8 (5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)-)

5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)- structure
112318-40-8 structure
Product Name:5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)-
CAS No:112318-40-8
MF:C11H17N3O8
MW:319.267983198166
CID:167308
PubChem ID:163882
Update Time:2025-04-19

5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)- Chemical and Physical Properties

Names and Identifiers

    • 5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)-
    • 5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,...
    • 6-epitetrodotoxin
    • (1R,5R,7S,9S,11S,13S,14R)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
    • Tetrodotoxin, (6beta)-
    • (1R,5R,7R,9S,11S,13S,14R)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-5,9,12,13,14-pentol
    • 112318-40-8
    • Inchi： 1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2?,3?,4-,5+,6?,7+,9-,10-,11+/m1/s1
    • InChI Key： CFMYXEVWODSLAX-AGUXBOJESA-N
    • SMILES： O1[C@]2([C@H]([C@]34C([C@@H]([C@@](CO)([C@H]1C3C(N=C(N)N4)O)O)O2)O)O)O

Computed Properties

  • Exact Mass: 319.102
  • Monoisotopic Mass: 319.102
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 22
  • Rotatable Bond Count: 1
  • Complexity: 562
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -5.9
  • Topological Polar Surface Area: 190?2

Experimental Properties

  • Density: 2.78
  • Boiling Point: 772.1°Cat760mmHg
  • Flash Point: 420.7°C
  • Refractive Index: 2.087

5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)- Related Literature

Related Categories

112318-40-8 (5,9:7,10a-Dimethano-10aH-[1,3]dioxocino[6,5-d]pyrimidine-4,7,10,11,12-pentol,2-amino-3,4,4a,5,9,10-hexahydro-12-(hydroxymethyl)-,(4R,4aR,5R,7S,9S,10S,10aR,11S,12R)-) Related Products

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