기본 정보
- 표준 SMILES
Cc1c[nH]c(=O)[nH]c1=O- InChIKey
RWQNBRDOKXIBIV-UHFFFAOYSA-N- 분자식
- C5H6N2O2
- 평균 분자량
- 126.11 g/mol
- 단동위원소 질량
- 126.04292743
개요
Thymine is a pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a pyrimidine nucleobase and a pyrimidone.
이름 및 식별자
- 우선 이름
- Thymine
- IUPAC
- 5-methyl-1H-pyrimidine-2,4-dione
- 현지명
- 티민
- 영어명
- Thymine
- 분자식
- C5H6N2O2
- 분자량
- 126.11
이름 및 동의어
thymine65-71-45-methyluracil2,4-Dihydroxy-5-methylpyrimidineThyminThymine anhydrate5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 5-methyl-Thymin (purine base)5-methyl-1H-pyrimidine-2,4-dione5-methyl-2,4(1H,3H)-pyrimidinedioneDTXSID4052342
이름 더 보기
티민5-Methylpyrimidine-2,4(1H,3H)-dione5-Methyl-2,4-dioxypyrimidineZidovudine Related CoMpound C4(1H,3H)-Pyrimidinedione,5-methyl-2hymine
QR26YLT7LTNSC14705CHEBI:17821NSC-14705DTXCID4030914NSC-1686635 MethyluracilRefChem:6308
데이터베이스 식별자
- CAS
2792-47-4、65-71-4- PubChem CID
- 1135
- DTXSID
DTXSID4052342- ChEMBL
CHEMBL993- ChEBI
CHEBI:17821- UNII
- QR26YLT7LT
- EC Number
- 200-616-1
- Nikkaji
- J2.357D
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 58.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 195
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Nucleic Acids and Derivatives
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesCoriolis coupling
LogP-0.62
Solubility3.82 mg/mL
Melting Point320 °C
Vapor Pressure0.00000133 [mmHg]
Physical Description
Solid; [Merck Index] White crystalline powder; [Alfa Aesar MSDS]
Solid
Ionization Efficiency
Positive
1.16
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
121.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4052342]
115 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]
122.1 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
117.39 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
126.14 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
122.1 Ų [M+H]+
물리화학적 성질
- 녹는점
- 320 °C · ~320 °C (dec.) (lit.)
- 끓는 점
- 234.21 °C · 234.21°C (rough estimate)
- 밀도
- 1.3541 · 1.3541 (rough estimate)
- 굴절률
- 1.509 · 1.5090 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 9.94 · 9.94(at 25℃)
- 색상
- 하얀색
- 생물학적 소스
- synthetic (organic)
- 수용성
- 뜨거운 물에 용해됩니다. 알코올에 약간 용해됩니다.
- 비열
- 1.2 J/ · Cp(crystal): 1.2 J/(g·K), at 25℃
- Merck
- 14 · 14,9398
- BRN
- 607626 · 607626
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 피부 컨디셔닝
- InChI
- 1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
- InChIKey
- RWQNBRDOKXIBIV-UHFFFAOYSA-N
- SMILES
- CC1=CNC(=O)NC1=O
- LogP
- -0.62 · -0.620
- NIST
- Thymine(65-71-4)
- EPA
- Thymine (65-71-4)
화학적 성질
White, crystalline powder. Slightly soluble in hot water; insoluble in coldwater, alcohol; sparingly soluble in ether; readily soluble in alkalies.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 57.1% (4 of 7) of all reports.
Warning
H319 (42.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2,4(1H,3H)-Pyrimidinedione, 5-methyl-
2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2,4(1H,3H)-Pyrimidinedione, 5-methyl-: Environment tier I assessment
Hazards SummaryMay cause eye irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (42.9%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- XP2100000
- HS 번호
- 29335990
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 22-24/25-37/39-26
- 기존화학 물질
- KE-25319
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsEpidermis
Cellular LocationsExtracellular
Metabolite PathwaysBeta Ureidopropionase Deficiency
용도 및 제조
UsesComponent of nucleic acids; Used in biochemical research; [Merck Index]
General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5-methyl-: ACTIVE
응용 분야
용도Thymine is a nitrogenous base component in the nucleic acid of DNA.
일반 설명Thymine (Zidovudine Related Compound C) is a process related impurity of antiretroviral drug zidovudine. Zidovudine belongs to the class of drugs known as nucleoside reverse transcriptase inhibitors and is generally used in the prevention and treatment of HIV/AIDS.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.
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추가 설명
정의thymine: A pyrimidine derivativeand one of the major componentbases of nucleotides and the nucleicacid DNA.
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