74W

1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea

Created:2012-10-24
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count3
Bond Count51
Aromatic Bond Count6
2D diagram of 74W

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Chemical Component Summary

Name1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea
Synonyms(THIO)UREA-BETA-DEOXYTHYMIDINE DERIVATIVE
Systematic Name (OpenEye OEToolkits)1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl]thiourea
FormulaC18 H18 Cl F3 N4 O4 S
Molecular Weight478.873
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1Cl)NC(=S)NCC3OC(N2C(=O)NC(=O)C(=C2)C)CC3O
SMILESCACTVS3.385CC1=CN([CH]2C[CH](O)[CH](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O
SMILESOpenEye OEToolkits1.9.2CC1=CN(C(=O)NC1=O)C2CC(C(O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O
Canonical SMILESCACTVS3.385 CC1=CN([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(c3)C(F)(F)F)O2)C(=O)NC1=O
Canonical SMILESOpenEye OEToolkits1.9.2 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CNC(=S)Nc3ccc(c(c3)C(F)(F)F)Cl)O
InChIInChI1.03 InChI=1S/C18H18ClF3N4O4S/c1-8-7-26(17(29)25-15(8)28)14-5-12(27)13(30-14)6-23-16(31)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,31)(H,25,28,29)/t12-,13+,14+/m0/s1
InChIKeyInChI1.03 IJDGQXGQAWBJEG-BFHYXJOUSA-N

Related Resource References

Resource NameReference
PubChem 57393641
ChEMBL CHEMBL1928432