DH1

2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE

Created:	2006-02-15
Last modified:	2011-06-04

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5 entries where DH1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	12

2D diagram of DH1

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Chemical Component Summary
Name	2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE
Systematic Name (OpenEye OEToolkits)	5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy-phenoxy]pentanoic acid
Formula	C₁₇ H₂₂ N₄ O₄
Molecular Weight	346.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CCCCOc1cc(c(OC)cc1)Cc2cnc(nc2N)N
SMILES	CACTVS	3.341	COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O
Canonical SMILES	CACTVS	3.341	COc1ccc(OCCCCC(O)=O)cc1Cc2cnc(N)nc2N
Canonical SMILES	OpenEye OEToolkits	1.5.0	COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C17H22N4O4/c1-24-14-6-5-13(25-7-3-2-4-15(22)23)9-11(14)8-12-10-20-17(19)21-16(12)18/h5-6,9-10H,2-4,7-8H2,1H3,(H,22,23)(H4,18,19,20,21)
InChIKey	InChI	1.03	ALDCXILJAYAUTH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	490573
ChEMBL	CHEMBL37520

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.