2XM

2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)

Created:	2014-04-08
Last modified:	2020-06-05

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1 entries where 2XM is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	17

2D diagram of 2XM

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Chemical Component Summary
Name	2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol)
Synonyms	2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol
Systematic Name (OpenEye OEToolkits)	2-[4-[4-[[4,6-bis(azanyl)pyrimidin-2-yl]sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-(2-hydroxyethyloxy)phenoxy]ethanol
Formula	C₂₁ H₂₇ N₅ O₄ S₂
Molecular Weight	477.6
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3
SMILES	CACTVS	3.385	CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3
SMILES	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N
Canonical SMILES	CACTVS	3.385	CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N
InChI	InChI	1.03	InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26)
InChIKey	InChI	1.03	SVAHOUYXRPNIPY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2426567
PubChem	60202413
ChEMBL	CHEMBL2426567

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