M8E

5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

Created:	2008-07-31
Last modified:	2011-06-04

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1 entries where M8E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	4
Bond Count	57
Aromatic Bond Count	10

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Chemical Component Summary
Name	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5R)-2-(6-amino-8-ethenyl-purin-9-yl)-5-[(4-aminooxybutyl-methyl-amino)methyl]oxolane-3,4-diol
Formula	C₁₇ H₂₇ N₇ O₄
Molecular Weight	393.441
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C)N
SMILES	CACTVS	3.341	CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C=C)nc3c(N)ncnc23
SMILES	OpenEye OEToolkits	1.5.0	CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C=C)O)O
Canonical SMILES	CACTVS	3.341	CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)ncnc23
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N@@](CCCCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O
InChI	InChI	1.03	InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1
InChIKey	InChI	1.03	XUKYGMIDWKBMIW-IWCJZZDYSA-N

Drug Info: DrugBank

DrugBank ID	DB08163
Name	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine
Groups	experimental
Synonyms	5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
S-adenosylmethionine decarboxylase proenzyme	MEAAHFFEGTEKLLEVWFSRQQPDANQGSGDLRTIPRSEWDILLKDVQCS...	unknown

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