8N9

2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

Created: 2017-08-09
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count0
Bond Count53
Aromatic Bond Count6
2D diagram of 8N9
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Chemical Component Summary

Name2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Synonyms(E)-2(3-((4-amino-2-methylpyrimidin-5-yl)methyl)-2-(1,2-dihydroxyethylidene)-4-methyl-2,3-dihydrothiazol-5-yl)ethyl trihydrogen diphosphate
Systematic Name (OpenEye OEToolkits)2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[1,2-bis(oxidanyl)ethylidene]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
FormulaC14 H22 N4 O9 P2 S
Molecular Weight484.358
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncc(CN2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC2=C(O)CO)C)c(N)n1
SMILESOpenEye OEToolkits2.0.6Cc1ncc(c(n1)N)CN2C(=C(SC2=C(CO)O)CCOP(=O)(O)OP(=O)(O)O)C
Canonical SMILESCACTVS3.385 Cc1ncc(CN\2C(=C(CCO[P](O)(=O)O[P](O)(O)=O)SC\2=C(O)\CO)C)c(N)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ncc(c(n1)N)CN\2C(=C(S/C2=C(\CO)/O)CCOP(=O)(O)OP(=O)(O)O)C
InChIInChI1.03 InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,19-20H,3-4,6-7H2,1-2H3,(H,24,25)(H2,15,16,17)(H2,21,22,23)/b14-11+
InChIKeyInChI1.03 LXZUEFPJZTWGEL-SDNWHVSQSA-N

Related Resource References

Resource NameReference
PubChem 5289462