A1AEK

3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

Created: 2024-02-12
Last modified:  2024-10-02

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Chemical Details

Formal Charge1
Atom Count49
Chiral Atom Count0
Bond Count50
Aromatic Bond Count11
2D diagram of A1AEK
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Chemical Component Summary

Name3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(hydroxymethyl)-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Systematic Name (OpenEye OEToolkits)2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-(hydroxymethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC13 H21 N4 O8 P2 S
Molecular Weight455.34
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01OCc1sc(CCOP(=O)(O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N
SMILESCACTVS3.385Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N)n1
SMILESOpenEye OEToolkits2.0.7Cc1c(sc([n+]1Cc2cnc(nc2N)C)CO)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.385 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2CO)c(N)n1
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(sc([n+]1Cc2cnc(nc2N)C)CO)CCOP(=O)(O)OP(=O)(O)O
InChIInChI1.06 InChI=1S/C13H20N4O8P2S/c1-8-11(3-4-24-27(22,23)25-26(19,20)21)28-12(7-18)17(8)6-10-5-15-9(2)16-13(10)14/h5,18H,3-4,6-7H2,1-2H3,(H4-,14,15,16,19,20,21,22,23)/p+1
InChIKeyInChI1.06 DKVWQSZJFWOHFA-UHFFFAOYSA-O

Related Resource References

Resource NameReference
PubChem 10813580