TD6

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

Created:2013-02-08
Last modified:  2013-11-13

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Chemical Details

Formal Charge1
Atom Count58
Chiral Atom Count1
Bond Count59
Aromatic Bond Count11
2D diagram of TD6
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Chemical Component Summary

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CCC(O)c1sc(c(n1Cc2cnc(nc2N)C)C)CCOP(=O)(O)OP(=O)(O)O
SMILESCACTVS3.370Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CCC(O)=O)c(N)n1
SMILESOpenEye OEToolkits1.7.6Cc1c(sc([n+]1Cc2cnc(nc2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.370 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@@H](O)CCC(O)=O)c(N)n1
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1c(sc([n+]1Cc2cnc(nc2N)C)[C@H](CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C16H26N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,20-21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26)/t12-/m0/s1
InChIKeyInChI1.03 RWCNVMPVYGBSHH-LBPRGKRZSA-N

Related Resource References

Resource NameReference
PubChem 71777696