8EO

2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

Created: 2017-06-20
Last modified:  2018-04-25

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Chemical Details

Formal Charge1
Atom Count47
Chiral Atom Count1
Bond Count48
Aromatic Bond Count6
2D diagram of 8EO
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Chemical Component Summary

Name2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)2-[(5~{S})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2,5-dihydro-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate
FormulaC12 H21 N4 O7 P2 S
Molecular Weight427.33
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncc(C[N+]2=C(C)[CH](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1
SMILESOpenEye OEToolkits2.0.6Cc1ncc(c(n1)N)C[N+]2=C(C(SC2)CCOP(=O)(O)OP(=O)(O)O)C
Canonical SMILESCACTVS3.385 Cc1ncc(C[N+]2=C(C)[C@H](CCO[P](O)(=O)O[P](O)(O)=O)SC2)c(N)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ncc(c(n1)N)C[N+]2=C([C@@H](SC2)CCOP(=O)(O)OP(=O)(O)O)C
InChIInChI1.03 InChI=1S/C12H20N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1/t11-/m0/s1
InChIKeyInChI1.03 FAOXQWUECSMMCY-NSHDSACASA-O

Related Resource References

Resource NameReference
PubChem 137348706