M2V

[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid

Created: 2019-03-19
Last modified:  2019-11-06

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count52
Aromatic Bond Count22
2D diagram of M2V

Chemical Component Summary

Name[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)[(1~{R})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid
FormulaC21 H19 Cl N3 O3 P S
Molecular Weight459.886
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4
SMILESCACTVS3.385Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILESOpenEye OEToolkits2.0.7Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O
InChIInChI1.03 InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
InChIKeyInChI1.03 FHHLLOYGUMAOOP-LJQANCHMSA-N

Related Resource References

Resource NameReference
PubChem 90185765