8EF

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

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

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count1
Bond Count47
Aromatic Bond Count6
2D diagram of 8EF
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[(5S)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
Systematic Name (OpenEye OEToolkits)2-[(5~{S})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methylidene-1,3-thiazolidin-5-yl]ethyl phosphono hydrogen phosphate
FormulaC12 H20 N4 O7 P2 S
Molecular Weight426.322
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncc(CN2CS[CH](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1
SMILESOpenEye OEToolkits2.0.6Cc1ncc(c(n1)N)CN2CSC(C2=C)CCOP(=O)(O)OP(=O)(O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CN2CS[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)C2=C)c(N)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1ncc(c(n1)N)CN2CS[C@H](C2=C)CCOP(=O)(O)OP(=O)(O)O
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,1,3-4,6-7H2,2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)/t11-/m0/s1
InChIKeyInChI1.03 YBJKPSYOFQHZDJ-NSHDSACASA-N

Related Resource References

Resource NameReference
PubChem 42626769