기본 정보
- 표준 SMILES
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O- InChIKey
DWRXFEITVBNRMK-JXOAFFINSA-N- 분자식
- C10H14N2O6
- 평균 분자량
- 258.23 g/mol
- 단동위원소 질량
- 258.08518617
개요
Ribothymidine is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as an antigen, an Escherichia coli metabolite and a human metabolite.
이름 및 식별자
- 우선 이름
- 5-Methyluridine
- IUPAC
- 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
- 영어명
- 5-Methyluridine
- 분자식
- C10H14N2O6
- 분자량
- 258.23
이름 및 동의어
5-Methyluridine1463-10-1RibothymidineThymine ribosideRibosylthymineribosylthymidine1-(beta-D-ribofuranosyl)thymineCHEBI:45996ZS1409014ADTXSID201633481-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
이름 더 보기
1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxyMethyl)tetrahydrofuran-2-yl)-5-MethylpyriMidine-2,4(1H,3H)-dione5-Me-U5-Me-UrMethyluridine5-methyuridine5-methyl-uridinTHYMINERIBOSIDE
1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-5-methylpyrimidine-2,4-dioneRefChem:898086DTXCID9085839215-973-9Uridine, 5-methyl-5-Methyl UridineThymine ribofuranoside
데이터베이스 식별자
- CAS
1463-10-1- PubChem CID
- 445408
- DTXSID
DTXSID20163348- ChEMBL
CHEMBL106175- ChEBI
CHEBI:45996- UNII
- ZS1409014A
- EC Number
- 215-973-9
- Nikkaji
- J32.354C
물성
구조 계산 물성
- XLogP
- -1.6
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 18
- 형식 전하
- 0
- 복잡도
- 409
실험 및 물리화학적 성질
Melting Point183 - 187 °C
Physical DescriptionSolid
Collision Cross Section153.52 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 183 · 183-184 °C(lit.)
- 밀도
- 1.576 · 1.576±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 메탄올(약간 용해됨 가열, 초음파 처리), 물(조금, 초음파 처리)
- 산도 계수 (pKa)
- 9.55 · 9.55±0.10(Predicted)
- 물리적 상태
- 가루
- 색상
- 하얀색
- 수소이온지수(pH)
- 9.7 · 9.7
- InChI
- InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
- InChIKey
- DWRXFEITVBNRMK-JXOAFFINSA-N
- SMILES
- OC[C@H]1O[C@@H](N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H]1O
화학적 성질
White Powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H315 (33.3%): 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 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 09-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/31788
Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)
안전 데이터
- wgk
- 3
- HS 번호
- 29349990
- risk_code
- 26/27/28
- hazard_code
- T+
- safety_code
- 24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Tissue LocationsPlacenta
Cellular LocationsCytoplasm
응용 분야
개요5-Methyluridine is a pyrimidine nucleoside and methylated form of uridine. It is the ribonucleoside counterpart to the deoxyribonucleoside thymidine, which lacks a hydroxyl group at the 2' position. 5-Methyluridine contains a thymine base joined to a ribose pentose sugar. It is an endogenous methylated nucleoside found in human fluids. In cells, 5-methyluridine is present in tRNA, formed during its post-transcriptional modification by the methylation of uridine.
용도A primary degradation product of tRNA, an urinary nucleoside as biological marker for patients with colorectal cancer.It enhances the antitumor activity of 5-fluorouracil in a mouse Erlich solid carcinoma model and a P388 murine leukemia model. It has been used to characterize the activity of a variety of enzymes, including uridine nucleosidase.
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