thiamine(2+) (Q27121487)

3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (English)

6 October 2016

chemical formula

C₁₂H₁₈N₄OS²⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2[NH3+])C)CCO

1 reference

3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (English)

InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1

6 October 2016

Identifiers

InChI

1 reference

3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (English)

JZRWCGZRTZMZEH-UHFFFAOYSA-O

6 October 2016

InChIKey

2 references

3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (English)

6 October 2016

stated in

ChEBI release 2020-09-01

1 reference

3-[(4-Ammonio-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (English)

6 October 2016

1 reference

3-[(4-ammonio-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium (English)

6 October 2016

Reaxys registry number

3627364

1 reference

thiamine(2+) (English)

6 October 2016

Gmelin number

677220

0 references

ChEBI ID

49107

mapping relation type

1 reference

thiamine(2+) (English)