기본 정보
- CAS
155272-11-0- 표준 SMILES
CCn1c(=O)c2c(nc(/C=C/c3ccc(OCC(=O)O)cc3)n2C)n(CC)c1=O- InChIKey
PZBWAXQUXKXWMA-DHZHZOJOSA-N- 분자식
- C20H22N4O5
- 평균 분자량
- 398.4 g/mol
- 단동위원소 질량
- 398.15901982
이름 및 식별자
- 우선 이름
- Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-
- IUPAC
- 2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acid
이름 및 동의어
155272-11-0Acetic acid, (4-(2-(1,3-diethyl-2,3,6,7-tetrahydro-7-methyl-2,6-dioxo-1H-purin-8-yl)ethenyl)phenoxy)-, (E)-RefChem:1075603(E)-8-(4-Carboxymethoxystyryl)-1,3-diethyl-7-methylxanthine2-[4-[(E)-2-(1,3-diethyl-7-methyl-2,6-dioxopurin-8-yl)ethenyl]phenoxy]acetic acidSCHEMBL7314850PZBWAXQUXKXWMA-DHZHZOJOSA-N(E)-2-(4-(2-(1,3-Diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)vinyl)phenoxy)acetic acid2-{4-[(1E)-2-(1,3-diethyl-7-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)ethenyl]phenoxy}acetic acidAKOS0305747972-{4-[(E)-2-(1,3-DIETHYL-7-METHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-8-YL)-1-ETHENYL]PHENOXY}ACETIC ACID
데이터베이스 식별자
- CAS
155272-11-0- PubChem CID
- 6448955
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 661
관련 반응
3건
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