기본 정보
- 표준 SMILES
O=c1[nH]cc(CO)c(=O)[nH]1- InChIKey
JDBGXEHEIRGOBU-UHFFFAOYSA-N- 분자식
- C5H6N2O3
- 평균 분자량
- 142.11 g/mol
- 단동위원소 질량
- 142.03784205
개요
5-hydroxymethyluracil is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It is functionally related to a uracil.
이름 및 식별자
- 우선 이름
- 5-(Hydroxymethyl)uracil
- IUPAC
- 5-(hydroxymethyl)-1H-pyrimidine-2,4-dione
- 현지명
- 5-(히드록시메틸)우라실
- 영어명
- 5-Hydroxymethyluracil
- 분자식
- C5H6N2O3
- 분자량
- 142.11
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4433-40-3- PubChem CID
- 78168
- DTXSID
DTXSID9063455- ChEMBL
CHEMBL1233360- ChEBI
CHEBI:16964- UNII
- 590TQ3GL34
- EC Number
- 224-636-5
- Nikkaji
- J58.058I
물성
구조 계산 물성
- XLogP
- -1.9
- 극성 표면적
- 78.4 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 209
실험 및 물리화학적 성질
Collision Cross Section
119.21 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
124.5 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
124.1 Ų [M-H]-
물리화학적 성질
- 녹는점
- 300 °C · >300 °C(lit.)
- 밀도
- 1.401 · 1.401±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨, 가열), 물(약간 용해됨, 가열)
- 산도 계수 (pKa)
- 8.46 · 8.46±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- 수용성
- 물에 용해됩니다. (50 g/L), 20°C, DMSO, 디메틸 포름아미드 또는 100% 에탄올.
- BRN
- 125482 · 125482
- InChI
- InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
- InChIKey
- JDBGXEHEIRGOBU-UHFFFAOYSA-N
- SMILES
- C1(=O)NC=C(CO)C(=O)N1
- EPA
- 2 · 2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)- (4433-40-3)
화학적 성질
White Powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.
Warning
H315 (66.7%): 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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YR0513000
- HS 번호
- 29335990
- hazard_code
- Xi
- safety_code
- 22-24/25
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity.
Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief.
용도 및 제조
응용 분야
개요5-Hydroxymethyluracil is a product of oxidative damage to DNA, predominantly by hydroxyl radical via the Fenton reaction. It can be used as a potential epigenetic mark enhancing or inhibiting transcription with bacterial RNA polymerase.
용도5-Hydroxymethyluracil (cas# 4433-40-3) is a compound useful in organic synthesis.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 5-hydroxymethyluracil is a primary alcohol that is uracil bearing a hydroxymethyl substituent at the 5-position. It has a role as a human metabolite. It is a primary alcohol and a pyrimidone. It derives from a uracil.
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