기본 정보
- CAS
340021-17-2- 표준 SMILES
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O- InChIKey
ZWTVVWUOTJRXKM-UHFFFAOYSA-N- 분자식
- C22H32N4O4
- 평균 분자량
- 416.5 g/mol
- 단동위원소 질량
- 416.2423555
개요
Tonapofylline is an oxopurine.
이름 및 식별자
- 우선 이름
- Tonapofylline
- IUPAC
- 3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
- 영어명
- BG 9928
- 분자식
- C22H32N4O4
- 분자량
- 416.51
이름 및 동의어
Tonapofylline340021-17-2Bg 9928BG9928BG-9928Tonapofilina83VNU4U44T3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl)propanoic acidDTXSID30187611Bicyclo(2.2.2)octane-1-propanoic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-tonapofyllinum
이름 더 보기
ZWTVVWUOTJRXKM-UHFFFAOYSA-NTonapofylline, 10 mM in DMSOBicyclo[2.2.2]octane-1-propanoic acid, 4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-
3-(4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-bicyclo(2.2.2)octanyl)propanoic acid3-(4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo(2.2.2)octan-1-yl)propanoic acid3-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)bicyclo[2.2.2]octan-1-yl]propanoic acidRefChem:568026BIO4683BIO5770BIO7505BIO8170
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 4.6
- 극성 표면적
- 107 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 687
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 끓는 점
- 665.3 · 665.3±51.0 °C(Predicted)
- 밀도
- 1.273 · 1.273±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- DMSO에 용해됨
- 물리적 상태
- Solid
- 산도 계수 (pKa)
- 4.81 · 4.81±0.10(Predicted)
- 색상
- White to off-white
화학 및 산업
약리 정보
Mechanism of Action
Stimulation of A1 adenosine receptors in the kidney reduces glomerular filtration rate (GFR) via tubuloglomerular feedback and increases sodium reabsorption. Blocking A1 adenosine receptors would therefore maintain GFR and cause natriuresis. Tonapofylline is a xanthine derivative that binds with high affinity to A1 adenosine receptors from several species including human and acts as a competitive antagonist at these receptors.
공급사10 곳
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