TPU

2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE

Created:2009-10-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count45
Aromatic Bond Count11
2D diagram of TPU

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Chemical Component Summary

Name2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
Systematic Name (OpenEye OEToolkits)2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-methyl-1,2,3-triazol-4-yl]ethyl phosphono hydrogen phosphate
FormulaC11 H18 N6 O7 P2
Molecular Weight408.244
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N)C)O
SMILESCACTVS3.352Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
SMILESOpenEye OEToolkits1.6.1Cc1c(nnn1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.352 Cc1ncc(Cn2nnc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1
Canonical SMILESOpenEye OEToolkits1.6.1 Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)(O)OP(=O)(O)O
InChIInChI1.03 InChI=1S/C11H18N6O7P2/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)15-16-17(7)6-9-5-13-8(2)14-11(9)12/h5H,3-4,6H2,1-2H3,(H,21,22)(H2,12,13,14)(H2,18,19,20)
InChIKeyInChI1.03 WHMXQEYVWLIXHH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 16120066