Cas no 98242-82-1 (4-epitetrodotoxin)
4-epitetrodotoxin structure
Product Name:4-epitetrodotoxin
CAS No:98242-82-1
MF:C11H17N3O8
MW:319.267983198166
CID:806373
PubChem ID:135566033
Update Time:2024-03-01
4-epitetrodotoxin 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)-,(4S,4aR,5R,7S,9S,10S,10aR,11S,12S)-
- 4-epitetrodotoxin
- 4-epi-Tetrodotoxin
- CID 101642969
- 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)-, (4S,4aR,5R,7S,9S,10S,10aR,11S,12S)-
- C67VJ061IS
- 98242-82-1
- Tetrodotoxin, (4beta)-
- UNII-C67VJ061IS
- DTXSID401019840
- TETRODOTOXIN, (4.BETA.)-
- Q27275246
- (1R,5S,6R,7R,9S,11S,12S,13S,14S)-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
- 5,9:7,10A-DIMETHANO-10AH-(1,3)DIOXOCINO(6,5-D)PYRIMIDINE-4,7,10,11,12-PENTOL, OCTAHYDRO-12-(HYDROXYMETHYL)-2-IMINO-, (4S-(4.ALPHA.,4A.BETA.,5.BETA.,7.BETA.,9.BETA.,10.BETA.,10A.ALPHA.,11R*,12R*))-
- (4S,4AR,5R,7S,9S,10S,10AR,11S,12S)-2-AMINO-3,4,4A,5,9,10-HEXAHYDRO-12-(HYDROXYMETHYL)-5,9:7,10A-DIMETHANO-10AH-(1,3)DIOXOCINO(6,5-D)PYRIMIDINE-4,7,10,11,12-PENTOL
- 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)-, (4S,4AR,5R,7S,9S,10S,10AR,11S,12S)-
-
- 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-URCWGAAASA-N
- SMILES： O1C2([C@H]([C@]34[C@@H](C([C@](CO)([C@H]1[C@@H]3[C@@H](N=C(N)N4)O)O)O2)O)O)O
Computed Properties
- Exact Mass: 319.10156451g/mol
- Monoisotopic Mass: 319.10156451g/mol
- 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: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 190
- XLogP3: -5.9
Experimental Properties
- Density: 2.78±0.1 g/cm3(Predicted)
- Boiling Point: 772.1±70.0 °C(Predicted)
- pka: 9.42±0.70(Predicted)
4-epitetrodotoxin Related Literature
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
-
Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
-
J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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