Cas no 15666-52-1 (Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-,chloride (1:1))
15666-52-1 structure
Product Name:Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-,chloride (1:1)
CAS No:15666-52-1
MF:C12H16N4O10P3S
MW:501.262523651123
CID:196700
PubChem ID:15938964
Update Time:2025-04-19
Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-,chloride (1:1) Chemical and Physical Properties
Names and Identifiers
-
- Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-,chloride (1:1)
- [[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-5-{2-[(hydroxy{[hydrox y(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]ethyl}-4-methyl-1,3- thiazol-3-ium
- Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-trip
- 3-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-
- 3-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-sulfooxy-aethyl)-thiazolium-betain
- 3-(4-Amino-2-methyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-tetrahydroxytriphosphoryloxy-aethyl)-thiazolium, Chlorid
- 3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(sulfooxy)ethyl]thiazolium Inner Salt
- Thiamine Hydrogen Sulfate Ester Inner Salt
- Thiamine Sulfate
- Thiamintriphosphat
- [[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]et
- nchembio867-comp3
- Thiamine triphosphate
- 15666-52-1
- Q27126357
- thiamine triphosphate trianion
- thiamine triphosphate(3-)
- CHEBI:58938
- thiamine(1+) triphosphate(4-)
- [[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
-
- Inchi: 1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-3
- InChI Key: IWLROWZYZPNOFC-UHFFFAOYSA-K
- SMILES: S1C=[N+](CC2=CN=C(C)N=C2N)C(C)=C1CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
Computed Properties
- Exact Mass: 500.97999989g/mol
- Monoisotopic Mass: 500.97999989g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 14
- Heavy Atom Count: 30
- Rotatable Bond Count: 9
- Complexity: 700
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -2.6
- Topological Polar Surface Area: 255?2
Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-,chloride (1:1) Related Literature
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
15666-52-1 (Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,8,8-tetrahydroxy-4,6,8-trioxido-3,5,7-trioxa-4,6,8-triphosphaoct-1-yl)-,chloride (1:1)) Related Products
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