6-O-Methylguanine - CAS 20535-83-5

Catalog:	BB016051
Product Name:	6-O-Methylguanine
CAS:	20535-83-5
Synonyms:	6-methoxy-7H-purin-2-amine

Technical Data

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Computed Properties

IUPAC Name:	6-methoxy-7H-purin-2-amine
Description:	Antitumor agent.
Molecular Weight:	165.15
Molecular Formula:	C6H7N5O
Canonical SMILES:	COC1=NC(=NC2=C1NC=N2)N
InChI:	InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
InChI Key:	BXJHWYVXLGLDMZ-UHFFFAOYSA-N
Melting Point:	> 300 °C (Decomposes)
Purity:	95 %
Density:	1.531 g/cm³
Solubility:	>24.8 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	White to off-white crystalline powder
MDL:	MFCD00133009
LogP:	0.52490

Publication Number	Title	Priority Date
CN-113476609-A	Composition of temozolomide and hypoxanthine-guanine nucleoside phosphate transferase micromolecule inhibitor and application thereof	20210805
CN-113292506-A	Preparation method of 2-amino-4, 6-dichloro-5-nitropyrimidine	20210611
US-11028379-B1	FCE mRNA capping enzyme compositions, methods and kits	20210127
US-11098295-B1	FCE mRNA capping enzyme compositions, methods and kits	20210127
CN-112646808-A	Primer, kit and method for detecting MGMT methylation	20201225

PMID	Publication Date	Title	Journal
29616805	20180521	Reduction of Werner Syndrome Protein Enhances G:C → A:T Transition by O6-Methylguanine in Human Cells	Chemical research in toxicology
29666243	20180501	O6-methylguanine-induced transcriptional mutagenesis reduces p53 tumor-suppressor function	Proceedings of the National Academy of Sciences of the United States of America
28349193	20171001	Time-matched analysis of DNA adduct formation and early gene expression as predictive tool for renal carcinogenesis in methylazoxymethanol acetate treated Eker rats	Archives of toxicology
27728767	20161121	Dihydromethysticin (DHM) Blocks Tobacco Carcinogen 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK)-Induced O6-Methylguanine in a Manner Independent of the Aryl Hydrocarbon Receptor (AhR) Pathway in C57BL/6 Female Mice	Chemical research in toxicology
25585924	20150301	Persistent organic pollutants and promoter hypermethylation of the O(6)-methylguanine-DNA methyltransferase gene	Biomarkers : biochemical indicators of exposure, response, and susceptibility to chemicals

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P308+P313, P310, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	165.06505986
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	165.06505986
Rotatable Bond Count:	1
Topological Polar Surface Area:	89.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2