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| CAS No.: | 68684-55-9 |
|---|---|
| Name: | Cocarboxylase tetrahydrate |
| Molecular Structure: | |
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| Formula: | C12H18N4O7P2S.4H2O |
| Molecular Weight: | 496.37 |
| Synonyms: | Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-,inner salt, P,P'-dioxide, tetrahydrate; |
| EINECS: | 1592732-453-0 |
| PSA: | 256.58000 |
| LogP: | 1.60390 |
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Specification
The Cocarboxylase tetrahydrate, with the CAS registry number 68684-55-9, is also known as 3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium P,P'-dioxide tetrahydrate. It belongs to the product category of Vitamins and Derivatives. This chemical's molecular formula is C12H18N4O7P2S.4H2O and molecular weight is 496.37. Its systematic name is called thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-[[hydroxy(phosphonooxy)phosphinyl]oxy]ethyl]-4-methyl-, chloride, hydrate (1:1:4).
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O.O.O.O.O.[Cl-]
(2)InChI: InChI=1/C12H18N4O7P2S.ClH.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H;4*1H2
(3)InChIKey: YXGVMYQQOAFBOO-UHFFFAOYAT