3-Methylxanthine

HCID 70639CAS 1076-22-8
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
Cn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey
GMSNIKWWOQHZGF-UHFFFAOYSA-N
분자식
C6H6N4O2
평균 분자량
166.14 g/mol
단동위원소 질량
166.04907543

개요

3-methyl-9H-xanthine is a 3-methylxanthine tautomer where the imidazole proton is located at the 9-position. It has a role as a metabolite. It is a tautomer of a 3-methyl-7H-xanthine.

이름 및 식별자

우선 이름
3-Methylxanthine
IUPAC
3-methyl-7H-purine-2,6-dione
영어명
3-Methylxanthine
분자식
C6H6N4O2
분자량
166.14

이름 및 동의어

3-Methylxanthine1076-22-83-methyl-7H-purine-2,6-dione3-methyl-3,7-dihydro-1H-purine-2,6-dione3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneWS6X982OECDTXSID90148107NSC-515466RefChem:94981DTXCID8070598CHEBI:62205214-058-1
이름 더 보기
3-MethylxantineLinaint-EAKOS NCG-00583-Methy-xanthine3-methyl-xanthinZotepine Impurity63-Methylxanthine>3-methyl-7H-xanthine
2,6-Dihydroxy-3-methylpurine3-Methyl-1H-purine-2,6(3H,7H)-dione3 MXXanthine, 3-methyl-3-METHYL XANTHINE1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-MFCD000055803,7-Dihydro-3-methyl-1H-purine-2,6-dione

데이터베이스 식별자

CAS
1076-22-8
PubChem CID
70639
DTXSID
DTXSID90148107
ChEMBL
CHEMBL619
ChEBI
CHEBI:62207
UNII
WS6X982OEC
EC Number
214-058-1
Nikkaji
J3.360J、J492.513K

물성

구조 계산 물성

XLogP
-0.7
극성 표면적
78.1 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
0
무거운 원자 수
12

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Caffeine, Theophylline
LogP · 2건

-0.50

-0.72

Melting Point> 300 °C
Physical DescriptionSolid
Collision Cross Section · 3건

127.59 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

124.48 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

127.9 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
300 °C · >300 °C (lit.)
끓는 점
294.33 °C · 294.33°C (rough estimate)
밀도
1.4434 · 1.4434 (rough estimate)
굴절률
1.67 · 1.6700 (estimate)
저장 조건
2 · 2-8°C
용해도
DMSO(약간 용해됨, 가열), 메탄올(약간 용해됨)

화학적 성질

Light yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 20-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17492
Hazard Classes and CategoriesAcute Tox. 4 (98.1%)

안전 데이터

wgk
1
rtecs
ZD8750000
독성
LD50 intraperitoneal in mouse: 894mg/kg
HS 번호
29335990
risk_code
22-26/27/28
hazard_code
Xn,T+

화학 및 산업

약리 정보

Metabolism/Metabolites3-Methylxanthine is a known human metabolite of theobromine and theophylline.
Tissue LocationsKidney
Cellular LocationsCytoplasm
응용 분야 · 3건

개요3-Methylxanthine is one of the metabolites of theophylline. After oral intake, approximately 36% is excreted in the urine as 3-methylxanthine, 40% as 1,3-dimethyluric acid and 17% as 1-methyluric acid. 3-methylxanthine (3MX) has been assessed as an adenosine antagonist and produces the same maximal relaxation of guinea pig tracheal muscle as does. 3MX is also used to examine conformational heterogeneity in RNA aptamers and riboswitches[1-2].

용도3-Methylxanthine is a Xanthine derivative with diuretic, cardiac stimulant and smooth muscle relaxant activities; isomeric with theobromine.They can also act as Bronchodilator.

일반 설명3-Methylxanthine, a metabolite of theophylline, was quantitated in rat plasma by a sensitive LC-MS/MS method.

상·하류 제품 정보

공급사50 곳

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