6-O-벤질구아닌

6-(Phenylmethoxy)-9H-purin-2-amine

HCID 4578CAS 19916-73-5

기본 정보

표준 SMILES: Nc1nc(OCc2ccccc2)c2[nH]cnc2n1
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
분자식: C12H11N5O
평균 분자량: 241.25 g/mol
단동위원소 질량: 241.09635997

개요

6-O-benzylguanine has been used in trials studying the treatment of HIV Infection, Adult Gliosarcoma, Adult Glioblastoma, Stage I Adult Hodgkin Lymphoma, and Stage II Adult Hodgkin Lymphoma, among others.

이름 및 식별자

우선 이름: 6-(Phenylmethoxy)-9H-purin-2-amine
IUPAC: 6-phenylmethoxy-7H-purin-2-amine
현지명: 6-O-벤질구아닌
영어명: 6-O-Benzylguanine
분자식: C12H11N5O
분자량: 241.25

이름 및 동의어

o6-benzylguanine19916-73-56-O-BenzylguanineO(6)-Benzylguanine2-Amino-6-(benzyloxy)purineO(6)-Bgua2-Amino-6-(phenylmethoxy)-9H-purine6-(Phenylmethoxy)-9H-purin-2-amineNSC-63703701KC87F8FEDTXSID20173700RefChem:854998

이름 더 보기

6-O-벤질구아닌6-benzylguanineO6-Benzylguanine ,98%O6-BenzyLNSC 6370376-BENZYLOXY GUANINE6-oxo -benzylguanine4 6-Benzyloxyguanine

DTXCID5096191633-744-56-(Benzyloxy)-7H-purin-2-amine6-(benzyloxy)-9H-purin-2-amine2-amino-6-benzyloxypurine6-Benzyloxyguanine6-phenylmethoxy-7H-purin-2-amineKRX-0402

데이터베이스 식별자

CAS: 19916-73-5
PubChem CID: 4578
DTXSID: DTXSID20173700
ChEMBL: CHEMBL407874
UNII: 01KC87F8FE
EC Number: 449-870-7、633-744-5
Nikkaji: J367.143G

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 89.7 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 18
형식 전하: 0
복잡도: 271

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Solubility35.9 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 193 · 193(dec.)
끓는 점: 459.3 · 459.3±55.0 °C(Predicted)
밀도: 1.48 · 1.48±0.1 g/cm3(Predicted)
저장 조건: room temp
용해도: 20 mg/mL · 메탄올: 20mg/mL
물리적 상태: 고체
산도 계수 (pKa): 7.47 · 7.47±0.20(Predicted)
색상: 황백색에서 밝은 노란색까지
InChI: InChI=1S/C12H11N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKey: KRWMERLEINMZFT-UHFFFAOYSA-N
SMILES: N1C2C(=NC(N)=NC=2OCC2=CC=CC=C2)NC=1

화학적 성질

Light Yellow Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationREACH registered substance: 6-(Phenylmethoxy)-1H-purin-2-amine (EC: 449-870-7)

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Substances that inhibit or prevent the proliferation of NEOPLASMS.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

응용 분야

용도An irreversible inhibitor of the mammalian DNA repair protein, O6-alkylguanine-DNA alkyltransferase. Assists in the protection against carcinogenic and therapeutic alkylating agents.

상·하류 제품 정보

상류 원료

공급사50 곳

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

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

科瑞迪化学400-821-5857 021-64326257 · [email protected]

南京百芙利科技有限责任公司25-25-58740604 15951658055 · [email protected]

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