기본 정보
- 표준 SMILES
O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1- InChIKey
LEHOTFFKMJEONL-UHFFFAOYSA-N- 분자식
- C5H4N4O3
- 평균 분자량
- 168.11 g/mol
- 단동위원소 질량
- 168.02833999
개요
7,9-dihydro-1H-purine-2,6,8(3H)-trione is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.
이름 및 식별자
- 우선 이름
- Uric Acid
- IUPAC
- 7,9-dihydro-3H-purine-2,6,8-trione
- 현지명
- 요산
- 영어명
- Uric acid
- 분자식
- C5H4N4O3
- 분자량
- 168.11
이름 및 동의어
uric acid69-93-2urateLithic acid2,6,8-trioxypurine2,6,8-trihydroxypurine7,9-Dihydro-1H-purine-2,6,8(3H)-trione2,6,8-Trioxopurine1H-Purine-2,6,8-triol1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-Purine-2,6,8(1H,3H,9H)-trione7,9-dihydro-3H-purine-2,6,8-trione
이름 더 보기
우르산요산우릭애씨드TRIKETOPURINEUric aciNSC 3975URIC OXIDEUricAcidGrURIC ACID(RG)
2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneUricum acidumIdelalisib metabolite m54trioxopurineDTXSID3042508NSC-3975268B43MJ25DTXCID1022508
데이터베이스 식별자
- CAS
69-93-2- PubChem CID
- 1175
- DTXSID
DTXSID3042508- ChEMBL
CHEMBL792- ChEBI
CHEBI:17775- UNII
- 268B43MJ25
- EC Number
- 200-720-7
- Nikkaji
- J2.372H
물성
구조 계산 물성
- XLogP
- -1.9
- 극성 표면적
- 99.3 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 332
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Purines
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsSkin conditioning; Buffering
SpringerMaterials PropertiesCrystal structure
LogP-2.17
Solubility0.06 mg/mL
Melting Point
Greater than 300 °C
> 300 °C
Physical Description
White odorless solid; [Merck Index] Beige powder; [Sigma-Aldrich MSDS]
Solid
Dissociation Constants5.4
Collision Cross Section
126.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3042508]
126.93 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
127.08 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
125.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
142.6 Ų [M+Na]+
물리화학적 성질
- 녹는점
- 300 °C · >300 °C (lit.)
- 끓는 점
- 297.02 °C · 297.02°C (rough estimate)
- 밀도
- 1 · 1,9 g/cm3
- 굴절률
- 1.99 · 1.9900 (estimate)
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 수성 베이스(약간 용해됨, 가열됨)
- 산도 계수 (pKa)
- 3.89 · 3.89(at 12℃)
- 물리적 상태
- 수정 같은
- 색상
- 흰색에서 황백색까지
- 냄새
- 냄새 없는
- 생물학적 소스
- animal (seabird feces (guano))
- 수용성
- 1 M · 1M 수산화나트륨 용액에 용해됩니다. 물에 약간 용해됩니다. 에테르와 알코올에 불용성.
- 비열
- 0.99 J/ · Cp(crystal): 0.99 J/(g·K), at 25℃
- Merck
- 14 · 14,9875
- BRN
- 156158 · 156158
- 안정성
- 안정적인. 산, 염기, 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 피부 컨디셔닝버퍼링
- InChI
- 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
- InChIKey
- LEHOTFFKMJEONL-UHFFFAOYSA-N
- SMILES
- O=C1NC(=O)C2=C(N1)NC(=O)N2
- LogP
- -1.73 · -1.730 (est)
- EPA
- Uric acid (69-93-2)
화학적 성질
Uric acid (C5H4O3N4) is a white solid that is insoluble in cold water, alcohol, or ether and sparingly soluble in hot water. It acts as a weak dibasic acid, creating two series of salts, with most being very slightly soluble in water (except for lithium urate, which is soluble).
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 96.8% (30 of 31) of all reports.
Not Classified
Aggregated GHS information provided per 31 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
Status: Active Update: 12-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23478
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryMay cause irritation; Reproductive effects observed in rats; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- YU7050080
- 독성
- A nitrogenous end product and the principal excretory product of purine metabolism in mammals. In birds and reptiles, it is the principal end product of nitrogen metabolism in general. Defects in uric acid metabolism and excretion appear to be associated with a number of disease states, and it frequently occurs as a component of renal calculi. It has not been associated closely with toxic insults except in the case of lead poisoning. Lead causes an elevation in blood uric acid concentration (uric acidemia) and a decrease in uric acid excretion.
- HS 번호
- 29339900
- risk_code
- 33-36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- 기존화학 물질
- KE-10742
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Pharmacodynamics
Uric acid is a strong reducing agent (donates electrons) and an antioxidant. Normally in humans, one of the main antioxidants in plasma is uric acid. Several animal studies have found that animals given exogenous uric acid within 3 hours after a stroke had decreased infarct volume, improved neurologic function, and diminished inflammatory responses providing evidence for the neuroprotective effects of uric acid. In some early human studies, uric acid has so far shown similar neuroprotective effects, in both the cortex and subcortex areas, due to its antioxidant effects such as decreased lipid peroxidation, and there appears to be no significant toxicities.
Mechanism of ActionThe exact mechanism of action for uric acid's antioxidant effects have not yet been elucidated.
Metabolism/MetabolitesIn higher primates and humans, the enzyme, uricase, is absent, and thus uric acid is not further metabolized and is excreted. In all other mammals, uric acid is metabolized by uricase to allantoin, which is then excreted.
MeSH Pharmacological ClassificationNaturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Absorption, Distribution and ExcretionUric acid is eliminated by the kidneys.
Tissue LocationsAdipose Tissue
Cellular LocationsExtracellular
Metabolite PathwaysAdenine phosphoribosyltransferase deficiency (APRT)
용도 및 제조
UsesFound in the urine of all carnivores; [Merck Index] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]
Use ClassificationCosmetics -> Skin conditioning; Buffering
General Manufacturing Information1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-: ACTIVE
응용 분야
출처Uric acid is found in the urine, blood, and muscle juices of carnivorous animals (herbivorous animals secrete hippuric acid), in the excrement of birds, serpents and insects, and is an oxidation product of the complex nitrogenous compounds of the animal organism.
용도Uric Acid is a heterocyclcic compound that is created when purine nucleotides are broken down of by the human body. High blood concetration of Uric Acid is known as hyperuricemia and is often associated with a wide range of disorders and medical conditions such as gout, diabetes and metabolic syndrome. Uric acid may be a marker of oxidative stress and may have a potential therapeutic role as an antioxidant.
상·하류 제품 정보
하류 제품
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추가 설명
정의A nitrogen compound produced from purines. In certain animals (e.g. birds and reptiles), it is the main excretory product resulting from breakdown of amino acids. In humans, uric acid crystals in the joints are the cause of gout.
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