기본 정보
- CAS
69517-65-3- 표준 SMILES
CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1cccnc1- InChIKey
FZURPHWDTALDFA-UHFFFAOYSA-N- 분자식
- C17H20N6O4
- 평균 분자량
- 372.4 g/mol
- 단동위원소 질량
- 372.15460314
이름 및 식별자
- 우선 이름
- 7-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-
- IUPAC
- N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-methylpyridine-3-carboxamide
- 영어명
- 1,3-Dimethyl-7-[3-(N-nicotinoyl-N-methylamino)-2-hydroxypropyl]-1H-purine-2,6(3H,7H)-dione
- 분자량
- 0
이름 및 동의어
69517-65-3N-[3-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-2-hydroxypropyl]-N-methylpyridine-3-carboxamideN-(3-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-2-hydroxypropyl)-N-methylnicotinamideBRN 11840417-Theophyllineethanol, alpha-(N-methylnicotinamidomethyl)-7-(3-(N-Methylnicotinamidomethyl)-2-hydroxypropyl)theophyllinePurineethanol, 1,3-dimethyl-2,6-dioxo-alpha-(N-methylnicotinamidomethyl)-DTXSID70989479N-[3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-2-hydroxypropyl]-N-methylpyridine-3-carboxamideα-(N-Methylnicotinamidomethyl)-7-theophyllineethanol1,3-Dimethyl-7-[3-(N-nicotinoyl-N-methylamino)-2-hydroxypropyl]-1H-purine-2,6(3H,7H)-dione
데이터베이스 식별자
- CAS
69517-65-3- PubChem CID
- 3045244
- DTXSID
DTXSID70989479- Nikkaji
- J130.193D
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 112 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 602
관련 반응
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