7-Benzyl-8-bromo-3-methylxanthine

HCID 836152CAS 93703-26-5

기본 정보

표준 SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccccc1
InChIKey: SFIWIEFIJQKWQZ-UHFFFAOYSA-N
분자식: C13H11BrN4O2
평균 분자량: 335.16 g/mol
단동위원소 질량: 334.00653769

이름 및 식별자

우선 이름: 7-Benzyl-8-bromo-3-methylxanthine
IUPAC: 7-benzyl-8-bromo-3-methylpurine-2,6-dione
영어명: 8-BroMo-3,7-dihydro-3-Methyl-7-(phenylMethyl)-1H-purine-2,6-dione
분자식: C13H11BrN4O2
분자량: 335.16

이름 및 동의어

93703-26-57-benzyl-8-bromo-3-methyl-3,7-dihydro-1H-purine-2,6-dione7-benzyl-8-bromo-3-methylxanthine7-benzyl-8-bromo-3-methylpurine-2,6-dione8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione7-benzyl-8-bromo-3-methyl-1H-purine-2,6(3H,7H)-dione7-Benzyl-8-bromo-3-methyl-3,7-dihydro-purine-2,6-dionestarbld0008799Oprea1_086607Oprea1_826970MLS001209503SCHEMBL4667126

이름 더 보기

1H-Purine-2,6-dione, 8-bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-

CHEMBL1311662DTXSID70356889TQP1680SFIWIEFIJQKWQZ-UHFFFAOYSA-NHMS2844B05TDA70326STL236187AKOS000576979

데이터베이스 식별자

CAS: 93703-26-5
PubChem CID: 836152
DTXSID: DTXSID70356889
ChEMBL: CHEMBL1311662

물성

구조 계산 물성

XLogP: 2
극성 표면적: 67.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 20
형식 전하: 0
복잡도: 413

실험 및 물리화학적 성질

Solubility42.7 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

밀도: 1.73 · 1.73±0.1 g/cm3(Predicted)
산도 계수 (pKa): 9.06 · 9.06±0.70(Predicted)

화학 및 산업

응용 분야 · 1건

용도8-Bromo-3,7-dihydro-3-methyl-7-(phenylmethyl)-1H-purine-2,6-dione,is a substituted derivative of of Xanthine (X499950), found in animal organs, yeast, potatoes, coffee beans, tea. It can also be used for the synthesis of Linagliptin (L465900), which is a novel potent and selective dipeptidyl peptidase-4 (DPP-4) inhibitor with potential use in the treatment of type 2 diabetes.