XAN

XANTHINE

Created:	1999-07-08
Last modified:	2011-06-04

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22 entries where XAN is found as a standalone ligand1 entries where XAN is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	15
Chiral Atom Count	0
Bond Count	16
Aromatic Bond Count	10

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Chemical Component Summary
Name	XANTHINE
Systematic Name (OpenEye OEToolkits)	3,9-dihydropurine-2,6-dione
Formula	C₅ H₄ N₄ O₂
Molecular Weight	152.111
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1ncnc1NC(=O)N2
SMILES	CACTVS	3.341	O=C1NC(=O)c2nc[nH]c2N1
SMILES	OpenEye OEToolkits	1.5.0	c1[nH]c2c(n1)C(=O)NC(=O)N2
Canonical SMILES	CACTVS	3.341	O=C1NC(=O)c2nc[nH]c2N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1[nH]c2c(n1)C(=O)NC(=O)N2
InChI	InChI	1.03	InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
InChIKey	InChI	1.03	LRFVTYWOQMYALW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB02134
Name	Xanthine
Groups	experimental
Description	A purine base found in most body tissues and fluids, certain plants, and some urinary calculi. It is an intermediate in the degradation of adenosine monophosphate to uric acid, being formed by oxidation of hypoxanthine. The methylated xanthine compounds caffeine, theobromine, and theophylline and their derivatives are used in medicine for their bronchodilator effects. (Dorland, 28th ed)
Synonyms	Xanthine
Categories	Alkaloids Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Purines Purinones Xanthine derivatives
CAS number	69-89-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Purine nucleoside phosphorylase 2	MSQVQFSHNPLFCIDIIKTYKPDFTPRVAFILGSGLGALADQIENAVAIS...	unknown
Xanthine phosphoribosyltransferase	MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLAREL...	unknown
Cytochrome P450 1A2	MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPL...	unknown	substrate

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682