A1H2A

(2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid

Created: 2024-01-16
Last modified:  2024-06-12

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Chemical Details

Formal Charge1
Atom Count58
Chiral Atom Count1
Bond Count59
Aromatic Bond Count11
2D diagram of A1H2A
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Chemical Component Summary

Name(2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-2-yl]-2-oxidanyl-butanoic acid
SynonymsKetobutyryl-thiamine diphosphate
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-2-oxidanyl-butanoic acid
FormulaC16 H25 N4 O10 P2 S
Molecular Weight527.403
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[C](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
SMILESOpenEye OEToolkits2.0.7CCC(c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(C(=O)O)O
Canonical SMILESCACTVS3.385 CC[C@](O)(C(O)=O)c1sc(CCO[P](O)(=O)O[P](O)(O)=O)c(C)[n+]1Cc2cnc(C)nc2N
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@](c1[n+](c(c(s1)CCOP(=O)(O)OP(=O)(O)O)C)Cc2cnc(nc2N)C)(C(=O)O)O
InChIInChI1.06 InChI=1S/C16H24N4O10P2S/c1-4-16(23,15(21)22)14-20(8-11-7-18-10(3)19-13(11)17)9(2)12(33-14)5-6-29-32(27,28)30-31(24,25)26/h7,23H,4-6,8H2,1-3H3,(H5-,17,18,19,21,22,24,25,26,27,28)/p+1/t16-/m1/s1
InChIKeyInChI1.06 FMOBPODOIDIUAY-MRXNPFEDSA-O

Related Resource References

Resource NameReference
PubChem 171396508