기본 정보
- CAS
1198-47-6- 표준 SMILES
CSc1nc(N)nc2nc[nH]c12- InChIKey
YEGKYFQLKYGHAR-UHFFFAOYSA-N- 분자식
- C6H7N5S
- 평균 분자량
- 181.22 g/mol
- 단동위원소 질량
- 181.04221622
개요
6-methylthioguanine is a metabolite of thioguanine, a drug used in cancer chemotherapy. It has a role as a human xenobiotic metabolite. It is a member of 2-aminopurines and a thiopurine. It is functionally related to a tioguanine.
이름 및 식별자
- 우선 이름
- 6-Methylthioguanine
- IUPAC
- 6-methylsulfanyl-7H-purin-2-amine
- 영어명
- 6-Methylthioguanine
- 분자식
- C6H7N5S
- 분자량
- 181.22
이름 및 동의어
6-Methylthioguanine1198-47-6QNV75HJN3ANSC-29420s6-methylthioguanineDTXSID60152594RefChem:544051DTXCID4075085214-833-42-Amino-6-methylmercaptopurine6-(methylthio)-7H-purin-2-amine2-Amino-6-methylthiopurine
이름 더 보기
RMA-349NSC 29420TIMTEC-BB SBB000228S-Methyl-6-thioguanineMercaptopurine Impurity 296-Methylthioguanine USP/EP/BP
6-methylsulfanyl-7H-purin-2-amine6-(methylsulfanyl)-7H-purin-2-aminePurine, 2-amino-6-(methylthio)-1H-Purin-2-amine, 6-(methylthio)-6-(methylsulfanyl)-9H-purin-2-amine9H-Purin-2-amine, 6-(methylthio)-S6-Methyl-6-thioguanine6-(Methylthio)-1H-purin-2-amine
데이터베이스 식별자
- CAS
1198-47-6- PubChem CID
- 70976
- DTXSID
DTXSID60152594- ChEMBL
CHEMBL1172777- ChEBI
CHEBI:140528- UNII
- QNV75HJN3A
- EC Number
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 106 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 166
물리화학적 성질
- 녹는점
- 235.5 °C · 235.5°C
- 밀도
- 1.403 · 1.403 (estimate)
- 굴절률
- 1.4606 · 1.4606 (estimate)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
- 물리적 상태
- 고체
- 색상
- 흰색에서 황백색까지
- InChI
- 1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
- InChIKey
- YEGKYFQLKYGHAR-UHFFFAOYSA-N
- SMILES
- [H]n1cnc2c(SC)nc(N)nc12
화학적 성질
off-white crystalline powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information1H-Purin-2-amine, 6-(methylthio)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- HS 번호
- 29335995
- risk_code
- 22-37/38-41
- hazard_code
- Xn
- safety_code
- 24/25-39-26
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도As a metabolite of 2’-Deoxy-6-thio Guanosine (D281650) and 6-Thioguanine, 6-Methylthioguanine can be used as an effective immunosuppressant and anticancer agent, however chronic exposure can be mutagenic in human cells as long-term use of thiopurines was found to be associated with a significantly increased risk of various types of cancer.
상·하류 제품 정보
하류 제품
공급사54 곳
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