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크산티놀(7-(2-하이드록시-3-(하이드록시에틸)-N-메틸아미노)프로필)테오필린)

Xanthinol

HCID 9913
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
2530-97-4
표준 SMILES
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey
DSFGXPJYDCSWTA-UHFFFAOYSA-N
분자식
C13H21N5O4
평균 분자량
311.34 g/mol
단동위원소 질량
311.15935417

개요

7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione is an oxopurine.

이름 및 식별자

우선 이름
Xanthinol
IUPAC
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione
현지명
크산티놀(7-(2-하이드록시-3-(하이드록시에틸)-N-메틸아미노)프로필)테오필린)
영어명
Xanthinol
분자식
C13H21N5O4
분자량
311.34

이름 및 동의어

Xanthinol2530-97-4xantinolUNII-TN1B5910V2TN1B5910V27-(2-Hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)theophyllineDTXSID1048255Theophylline, 7-(2-hydroxy-3-(N-(2-hydroxyethyl)-N-methylamino)propyl)-7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneRefChem:195113DTXCID6028230
이름 더 보기
크산티놀(7-(2-하이드록시-3-(하이드록시에틸)-N-메틸아미노)프로필)테오필린)잔티놀7-[2-Hydroxy-3-[N-(2-hydroxyethyl)-N-methylamino]propyl]theophyline7-[2-Hydroxy-3-[N-(2-hydroxyethyl)-N-methylamino]propyl]-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione1,3-Dimethyl-3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-
DSFGXPJYDCSWTA-UHFFFAOYSA-N7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneJupal7-(2-hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dioneXanintholSCHEMBL121656orb3028211

물성

구조 계산 물성

XLogP
-1.8
극성 표면적
102 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
6
회전 가능 결합 수
6
무거운 원자 수
22
형식 전하
0
복잡도
435

실험 및 물리화학적 성질

DrugsPharmaceuticals
Solubility<1 mg/mL
Melting Point179-180 ºC
Collision Cross Section171.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0023743]

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

유해성 정보

Other Safety InformationIMAP assessments - 1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-: Environment tier I assessment

화학 및 산업

약리 정보

Protein BindingFrom the administered dose of xanthinol between 90.9 and 100% can be retreived in the plasma.
Pharmacodynamics · 1건

Reports indicate that xanthinol increases blood flow in the vascular beds. The use of xanthinol in clinical trials have reported improvements in the performance of healthy elderly individuals in short- and long-term memory tests. The later effect is explained by the enhancing on the cell metabolism and oxygen supply in the brain by the rise of ATP in erythrocytes which allows penetration into capillaries easier and a higher oxygen pressure in the capillary blood which improves oxygenation of surrounding tissue.

Mechanism of Action · 1건

The positively charged xanthinol ion is thought to help the transportation of the nicotinic acid into the cell since the later cannot freely diffuse through the cell membrane. The mechanism of action is thought to be related to present influence in the cell metabolism through the nucleotides NAD and NADP. Also, the nicotinic acid is a coenzyme for a lot of proteins involved in tissue respiration (Embden-Meyerhof and citrate cycle). The effect of xanthinol nicotinate causes an increase in glucose metabolism and energy gain.

Biological Half-LifeThe reported elimination half-life of xanthinol is 1.67h.
Metabolism/Metabolites · 1건

As part of the metabolism of xanthinol, there is a formation of two metabolites that correspond to stereoisomeric forms of 2-coffeinyl-N-methyl-6-hydroxy-morpholines. These metabolites can be described structurally as semiacetals of a terminal aldehyde formed from xanthinol.

Absorption, Distribution and Excretion · 4건

Xanthinol is readily absorbed in the body with an absorption half life of 0.4 h. After absorption, xanthinol nicotinate rapidly degardes into the negatively charged nicotinic acid and the positively charged xanthinol ion.

In urine, the two stereoisomeric forms of the xanthinol metabolites represents about 7-8% of the eliminated xanthinol.

The volume of distribution of xanthinol is 0.93 L/kg.

관련 반응

0건
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화합물 노트

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이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
2530-97-4
PubChem CID
9913
DTXSID
DTXSID1048255
ChEMBL
CHEMBL1624126
ChEBI
CHEBI:94314
UNII
TN1B5910V2
Nikkaji
J7.603A

The total body clearance rate for xanthinol is 0.63 L h/kg.

상·하류 제품 정보

상류 원료

1H-Purine-2,6-dione, 7-(3-chloro-2-hydroxypropyl)-3,7-dihydro-1,3-dimethyl-, (+)-1,3-Dimethyl-7-(oxiran-2-ylmethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dioneN-메틸에탄올아민

공급사2 곳

湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
TargetMol 中国(陶术生物)400-821-0310 15002144251 · [email protected]