8-[3,4-(메틸렌비스옥시)스티릴]테오필린

1H-Purine-2,6-dione, 8-((1E)-2-(1,3-benzodioxol-5-yl)ethenyl)-3,7-dihydro-1,3-dimethyl-

HCID 6062002CAS 155271-18-4
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
Cn1c(=O)c2[nH]c(/C=C/c3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIKey
AVFMEQZKKIUQAF-GQCTYLIASA-N
분자식
C16H14N4O4
평균 분자량
326.31 g/mol
단동위원소 질량
326.10150493

이름 및 식별자

우선 이름
1H-Purine-2,6-dione, 8-((1E)-2-(1,3-benzodioxol-5-yl)ethenyl)-3,7-dihydro-1,3-dimethyl-
IUPAC
8-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
현지명
8-[3,4-(메틸렌비스옥시)스티릴]테오필린
영어명
8-[3,4-(Methylenebisoxy)styryl]theophyline
분자식
C16H14N4O4
분자량
326.31

이름 및 동의어

155271-18-4DTXSID8011257521H-Purine-2,6-dione, 8-((1E)-2-(1,3-benzodioxol-5-yl)ethenyl)-3,7-dihydro-1,3-dimethyl-1H-Purine-2,6-dione, 8-[(1E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,7-dihydro-1,3-dimethyl-RefChem:1058454DTXCID301557269(E)-8-(3,4-Methylenedioxystyryl)theophylline73908-79-98-(3,4-(Methylenedioxy)styryl)theophylline(E)-8-(2-(1,3-Benzodioxol-5-yl)ethenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(1,3-benzodioxol-5-yl)ethenyl)-1,3-dimethyl-, (E)-8-[3,4-(Methylenedioxy)styryl]theophylline
이름 더 보기
8-[3,4-(메틸렌비스옥시)스티릴]테오필린8-[3,4-(Methylenebisoxy)styryl]theophyline1,3-Dimethyl-8-[3,4-(methylenebisoxy)styryl]-1H-purine-2,6(3H,7H)-dione1H-Purine-2,6-dione, 8-[2-(1,3-benzodioxol-5-yl)ethenyl]-3,9-dihydro-1,3-dimethyl-
MLS002703890Theophylline, 8-(3,4-(methylenedioxy)styryl)-NSC 106220NSC106220SCHEMBL73054848-(2-(Benzo[d][1,3]dioxol-5-yl)vinyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneAVFMEQZKKIUQAF-GQCTYLIASA-N8-[(1E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

데이터베이스 식별자

CAS
155271-18-4、73908-79-9
PubChem CID
6062002
DTXSID
DTXSID801125752
Nikkaji
J130.103I

물성

구조 계산 물성

XLogP
1.7
극성 표면적
87.8 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
2
무거운 원자 수
24

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