기본 정보
- CAS
33868-03-0- 표준 SMILES
Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O- InChIKey
NOFNCLGCUJJPKU-UHFFFAOYSA-N- 분자식
- C7H8N4O3
- 평균 분자량
- 196.16 g/mol
- 단동위원소 질량
- 196.05964013
개요
1,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,7-dimethylurate anion.
이름 및 식별자
- 우선 이름
- 1,7-Dimethyluric Acid
- IUPAC
- 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione
- 현지명
- 1,7-다이메틸요산
- 영어명
- 1,7-DIMETHYLURIC ACID
- 분자식
- C7H8N4O3
- 분자량
- 196.16
이름 및 동의어
1,7-Dimethyluric acid33868-03-07,9-Dihydro-1,7-dimethyl-1H-purine-2,6,8(3H)-trione1,7-dimethyl-3,9-dihydropurine-2,6,8-trioneZ633Z7KAJUDTXSID30187499CHEBI:684491,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneRefChem:907057DTXCID90109990251-706-21,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
이름 더 보기
1,7-다이메틸요산1,7-다이메틸요산(1,7-DIMETHYLURICACID)1,7-DIMETHYLURIC산1,7-DIMETHYL-2,6,8-TRIHYDROXYPURINE1,7-dimethylutic acid Solution, 100ppm1,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione1,7-Dimethyl-7H-purine-2,6,8(1H,3H,9H)-trione1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,7-dimethyl-
MFCD000057131H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,7-dimethyl-UNII-Z633Z7KAJUNOFNCLGCUJJPKU-UHFFFAOYSA-N1,7-dimethylurateEINECS 251-706-28-hydroxyparaxanthine1,7-dimethyl uric acid
데이터베이스 식별자
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 81.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 386
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP-0.22
Physical DescriptionSolid
Collision Cross Section134.06 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 300 °C · ≥300 °C
- 저장 조건
- Refrigerator
- 용해도
- DMSO(약간 가열됨)
- 물리적 상태
- 고체
- 색상
- 흰색에서 옅은 베이지까지
- BRN
- 219682 · 219682
- InChI
- 1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)
- InChIKey
- NOFNCLGCUJJPKU-UHFFFAOYSA-N
- SMILES
- CN1C(=O)NC2=C(N(C)C(=O)N2)C1=O
화학적 성질
Off-White Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- safety_code
- 22-24/25
- 기존화학 물질
- KE-10631
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites1,7-Dimethyluric acid is a known human metabolite of paraxanthine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism
응용 분야
개요1,7-Dimethyluric acid is a metabolite of caffeine produced by the action of xanthine oxidase on paraxanthine. It can be detected in urine as a biomarker of caffeine consumption.
용도1,7-Dimethyluric acid is the suitable reagent used for the simultaneous determination of plasma levels of theophylline and its metabolites without interference from caffeine or caffeine metabolites by HPLC.
일반 설명1,7-Dimethyluric acid is an important metabolite of caffeine. Electrochemical oxidation of 1,7-dimethyluric acid was studied over a wide pH range of 2.2-10.3 at solid electrodes.
상·하류 제품 정보
하류 제품
공급사22 곳
艾吉析科技（上海）有限公司17717235263 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
VladaChem GmbH+49-7246-3082843 +86-18411632868 · [email protected]
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