기본 정보
- CAS
13087-49-5- 표준 SMILES
Cn1c(=O)[nH]c(=O)c2c1[nH]c(=O)n2C- InChIKey
HMLZLHKHNBLLJD-UHFFFAOYSA-N- 분자식
- C7H8N4O3
- 평균 분자량
- 196.16 g/mol
- 단동위원소 질량
- 196.05964012
개요
3,7-dimethyluric acid is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7. It has a role as a metabolite and a mouse metabolite. It is functionally related to a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 3,7-dimethylurate anion.
이름 및 식별자
- 우선 이름
- 3,7-Dimethyluric Acid
- IUPAC
- 3,7-dimethyl-9H-purine-2,6,8-trione
- 현지명
- 3,7-디메틸-2,6,8-트리히드록시퓨린
- 영어명
- 3,7-Dimethyl-2,6,8-trihydroxypurine
- 분자식
- C7H8N4O3
- 분자량
- 196.16
이름 및 동의어
3,7-Dimethyluric acid13087-49-53,7-dimethyl-9H-purine-2,6,8-trione1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-3,7-dimethyl-3,7-DmuOXYTHEOBROMINELR195N9E9ACHEBI:685313,7-dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trioneDTXSID10156769RefChem:910783DTXCID5079260
이름 더 보기
3,7-디메틸-2,6,8-트리히드록시퓨린Unii-yht75V2nae8-Oxotheobromine7-Methyl-3-methyluric AcidPentoxifylline Impurity 378-Hydroxy-3,7-dimethylxanthine3,7-Dimethyluric acid >=95.0% (HPLC)3,7-Dimethyl-7H-purine-2,6,8(1H,3H,9H)-trione
3,7-Dimethyl-1H-purine-2,6,8(3H,7H,9H)-trione3,7-Dimethyl-2,6,8-trihydroxypurine3,7-dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trioneUNII-LR195N9E9A3,7-dimethylurateMFCD000429888-HYDROXYTHEOBROMINESCHEMBL924091
데이터베이스 식별자
- CAS
13087-49-5- PubChem CID
- 83126
- DTXSID
DTXSID10156769- ChEMBL
CHEMBL430928- ChEBI
CHEBI:68531- UNII
- LR195N9E9A
- Nikkaji
- J367.208E
물성
구조 계산 물성
- XLogP
- -1.3
- 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
LogP
-1.33
-1.33
Physical DescriptionSolid
Collision Cross Section133.95 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 녹는점
- 300 °C · ≥300 °C
- 밀도
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 5.84 · 5.84±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to light yellow
- BRN
- 218966 · 218966
- InChI
- 1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)
- InChIKey
- HMLZLHKHNBLLJD-UHFFFAOYSA-N
- SMILES
- CN1C(=O)NC(=O)C2=C1NC(=O)N2C
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
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites3,7-Dimethyluric acid is a known human metabolite of theobromine.
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysCaffeine Metabolism
응용 분야
용도3,7-Dimethyluric Acid is caffeine metabolite which eliminates through urine.
일반 설명3,7-Dimethyluric acid (3,7-DMU, 3,7-Dimethyl-2,6,8-trihydroxypurine), a purine derivative, is a dimethylated uric acid. It has a pyrimidine ring fused to an imidazole ring. Mechanism of the transformation of theobromine to 3,7-DMU in rat liver microsomal incubations has been investigated.
공급사17 곳
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추가 설명
정의ChEBI: An oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-3 and N-7.
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