218

1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM

Created:	2006-07-24
Last modified:	2011-06-04

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2 entries where 218 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	38
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	12

2D diagram of 218

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Chemical Component Summary
Name	1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-HYDROXYETHYL)-2-METHYLPYRIDINIUM
Systematic Name (OpenEye OEToolkits)	2-[1-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-methyl-pyridin-1-ium-3-yl]ethanol
Formula	C₁₄ H₁₉ N₄ O
Molecular Weight	259.327
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c(N)c(cnc1C)C[n+]2cccc(c2C)CCO
SMILES	CACTVS	3.341	Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO
Canonical SMILES	CACTVS	3.341	Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(ccc[n+]1Cc2cnc(nc2N)C)CCO
InChI	InChI	1.03	InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
InChIKey	InChI	1.03	PZWYDZMWPANLMB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	10803
ChEMBL	CHEMBL1229798
ChEBI	CHEBI:72290

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.