M2Y

[(1S)-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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1 entries where M2Y is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	22

2D diagram of M2Y

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Chemical Component Summary
Name	[(1S)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(1~{S})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid
Formula	C₂₁ H₁₉ Cl N₃ O₃ P S
Molecular Weight	459.886
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncnc3c1cc(c2cc(Cl)c(C)cc2)s3)NC(Cc4ccccc4)P(O)(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
Canonical SMILES	CACTVS	3.385	Cc1ccc(cc1Cl)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O
InChI	InChI	1.03	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-/m0/s1
InChIKey	InChI	1.03	FHHLLOYGUMAOOP-IBGZPJMESA-N

Related Resource References

Resource Name	Reference
PubChem	139592518

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