YL2

({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)

Created:	2013-04-02
Last modified:	2014-01-01

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1 entries where YL2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	16

2D diagram of YL2

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Chemical Component Summary
Name	({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
Systematic Name (OpenEye OEToolkits)	[[[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid
Formula	C₁₆ H₁₇ N₃ O₆ P₂ S
Molecular Weight	441.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)P(=O)(O)O
SMILES	CACTVS	3.370	O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4
Canonical SMILES	CACTVS	3.370	O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4
InChI	InChI	1.03	InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
InChIKey	InChI	1.03	VIGDNIIDHDWALF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3087937
PubChem	72376503
ChEMBL	CHEMBL3087937

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