O-(6)-Methylguanine (HCID 65275)

概要

6-O-methylguanine is a methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA. It has a role as a mutagen.

名称と識別子

優先名称: O-(6)-Methylguanine
IUPAC: 6-methoxy-7H-purin-2-amine
現地名: 2-アミノ-6-メトキシプリン
英語名: 6-O-Methyl-guanine
分子式: C6H7N5O
分子量: 165.15

名称と別名

20535-83-56-Methoxyguanine6-O-Methylguanine6-Methoxy-7H-purin-2-amineO6-MethylguanineO-(6)-Methylguanine1H-Purin-2-amine, 6-methoxy-Purine, 2-amino-6-methoxy-6-Methoxy-1H-purine-2-amineO(sup 6)-MethylguanineDTXSID9049405O(6)-methylguanine

名称をさらに表示

2-アミノ-6-メトキシプリン2-アミノ-6-メトキシ-1H-プリンO6-メチルグアニン6-メトキシグアニン6-メトキシ-7H-プリン-2-アミン6-メトキシ-1H-プリン-2-アミン6-メトキシ-9H-プリン-2-アミンO-メチルグアニン2-アミノ-6-メトキシ-9H-プリン6-O-メチルグアニン6-methoxy-9h-purin-2-amineO-METHYLGUANINEo(sup6)-methylguanine6-O-Methylguanine 97%Aminomethoxypurine,97%

NSC 37364NSC-373649B710FV2AEDTXCID8029365CHEBI:20689METHYLGUANINE, O(6)-NELARABINE METABOLITE (METHYLGUANINE)6-methylguanine

データベース識別子

CAS: 20535-83-5
PubChem CID: 65275
DTXSID: DTXSID9049405
ChEMBL: CHEMBL226395
ChEBI: CHEBI:20689
UNII: 9B710FV2AE
EC Number: 606-576-5
Nikkaji: J122.003I

物性

構造計算による物性

XLogP: -0.2
極性表面積: 89.7 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 166

実験および物理化学的性質

Solubility>24.8 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 300 °C · >300 °C(lit.)
沸点: 598.5 · 598.5±53.0 °C(Predicted)
比重(密度): 1.531 · 1.531±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO(微熱)、水(微熱)
外見: 個体
酸解離定数(Pka): 9.74 · 9.74±0.10(Predicted)
色: オフホワイトからペールイエロー
BRN: 645384 · 645384
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)
InChIKey: BXJHWYVXLGLDMZ-UHFFFAOYSA-N
SMILES: N1C2C(=NC(N)=NC=2OC)NC=1
CAS データベース: 20535 · 20535-83-5(CAS DataBase Reference)

化学的性質

化学的特性Off-white solid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: UO7473000
hs_code: 29349990
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Antitumor agent

一般的な説明Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

上流・下流製品情報

下流製品

アシクロビル

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

補足説明 · 1 件

定義ChEBI: A methylguanine in which the methyl group is positioned on the oxygen at position 6. Formed in DNA by alkylation of the oxygen atom of guanine, most often by N-nitroso compounds and sometimes due to methylation by other compounds such as endogenous S-adenosylmethionine, it base-pairs to thymine rather than cytidine, causing a G:C to A:T transition in DNA.