기본 정보
- CAS
331839-93-1- 표준 SMILES
CCOC(=O)C(CC)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1- InChIKey
UCGYBQHVWRNOFG-UHFFFAOYSA-N- 분자식
- C20H24N4O4S
- 평균 분자량
- 416.5 g/mol
- 단동위원소 질량
- 416.15182643
이름 및 식별자
- 우선 이름
- ethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}butanoate
- IUPAC
- ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoate
- 영어명
- ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoate
- 분자식
- C20H24N4O4S
- 분자량
- 416.49
이름 및 동의어
MLS000037501SMR000037103ethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}butanoateOprea1_224160MLS002582030cid_658013CHEMBL1557515BDBM87617HMS2167C16HMS3316N17STK015282AKOS005377570
이름 더 보기
Butanoic acid, 2-[[2,3,6,7-tetrahydro-3-methyl-2,6-dioxo-7-(2-phenylethyl)-1H-purin-8-yl]thio]-, ethyl ester
ethyl 2-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoate2-[(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)thio]butyric acid ethyl ester2-[[3-methyl-2,6-dioxo-7-(2-phenylethyl)-8-purinyl]thio]butanoic acid ethyl esterethyl 2-((3-methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)butanoateethyl 2-[3-methyl-2,6-bis(oxidanylidene)-7-(2-phenylethyl)purin-8-yl]sulfanylbutanoateethyl 2-{[3-methyl-2,6-dioxo-7-(2-phenylethyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]thio}butanoate
데이터베이스 식별자
- CAS
331839-93-1- PubChem CID
- 658013
- ChEMBL
CHEMBL1557515- EC Number
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 119 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 613
화학 및 산업
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