8FL

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

Created: 2017-06-27
Last modified:  2018-04-25

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count1
Bond Count48
Aromatic Bond Count6
2D diagram of 8FL
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Chemical Component Summary

Name2-[(2R)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2H-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)2-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-oxidanyl-2~{H}-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
FormulaC12 H20 N4 O8 P2 S
Molecular Weight442.322
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncc(CN2[CH](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
SMILESOpenEye OEToolkits2.0.6Cc1ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CN2[C@H](O)SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)c(N)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ncc(c(n1)N)CN2[C@@H](SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)O
InChIInChI1.03 InChI=1S/C12H20N4O8P2S/c1-7-10(3-4-23-26(21,22)24-25(18,19)20)27-12(17)16(7)6-9-5-14-8(2)15-11(9)13/h5,12,17H,3-4,6H2,1-2H3,(H,21,22)(H2,13,14,15)(H2,18,19,20)/t12-/m1/s1
InChIKeyInChI1.03 GFCMTWPFATXWRY-GFCCVEGCSA-N

Related Resource References

Resource NameReference
PubChem 137348708