5-(히드록시메틸)우라실

5-(Hydroxymethyl)uracil

HCID 78168CAS 4433-40-3

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

5-Hydroxymethyluracil4433-40-35-(Hydroxymethyl)uracil2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-Uracil, 5-(hydroxymethyl)-5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedionehydroxymethyluracil5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione590TQ3GL34NSC-20901DTXSID9063455CHEBI:16964
이름 더 보기
5-(히드록시메틸)우라실NSC 20901AURORA KA-5475-methyloluracilα-HydroxythyMinea-Hydroxythymineuracil-5-methanolTIMTEC-BB SBB000084RARECHEM AH CK 0115HYDROXYMETHYL URACIL
RefChem:536253DTXCID8040307224-636-55-(HYDROXYMETHYL)PYRIMIDINE-2,4(1H,3H)-DIONE5-(Hydroxymethyl)pyrimidine-2,4-diol5-Oxymethyluracil5-Hydroxymethyl uracil5-(hydroxymethyl)-1H-pyrimidine-2,4-dione

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

실험 및 물리화학적 성질

LogP-1.94
Solubility44 mg/mL
Physical DescriptionSolid
Collision Cross Section · 3건

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

화학적 성질

White Powder

안전 및 규제

GHS 분류

GHS Classification · 5건

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

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
YR0513000
HS 번호
29335990
hazard_code
Xi
safety_code
22-24/25

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

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.

Cellular LocationsCytoplasm

용도 및 제조

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-: INACTIVE

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.

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]

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.

관련 반응

20건

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