7-(4-chlorobenzyl)-8-{[(2E)-3-chlorobut-2-en-1-yl]sulfanyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dione
기본 정보
- CAS
316360-40-4- 표준 SMILES
C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1- InChIKey
JJHSEVKOQRTZBD-UHFFFAOYSA-N- 분자식
- C17H16Cl2N4O2S
- 평균 분자량
- 411.3 g/mol
- 단동위원소 질량
- 410.0371023
이름 및 식별자
- 우선 이름
- 7-(4-chlorobenzyl)-8-{[(2E)-3-chlorobut-2-en-1-yl]sulfanyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-[(E)-3-chlorobut-2-enyl]sulfanyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
- 영어명
- 7-(4-chlorobenzyl)-8-[(3-chloro-2-butenyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
- 분자식
- C17H16Cl2N4O2S
- 분자량
- 411.31
이름 및 동의어
ZINC137393627-(4-chlorobenzyl)-8-{[(2E)-3-chlorobut-2-en-1-yl]sulfanyl}-3-methyl-3,7-dihydro-1H-purine-2,6-dioneMFCD01557465STK039589AKOS005383201AKOS024421305ZINC000013739362CC(=CCSc1nc2c(n1Cc1ccc(cc1)Cl)c(=O)(nH)c(=O)n2C)ClCC(=CCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C)Cl(E)7(4chlorobenzyl)8((3chlorobut2en1yl)thio)3methyl1Hpurine26(3H7H)dione7(4CHLOROBENZYL)8(((2E)3CHLOROBUT2EN1YL)SULFANYL)3METHYL37DIHYDRO1HPURINE26DIONE7-(4-CL-BENZYL)-8-(3-CL-BUT-2-ENYLSULFANYL)-3-ME-3,7-DIHYDRO-PURINE-2,6-DIONE
이름 더 보기
7-(4-chlorobenzyl)-8-[(3-chloro-2-butenyl)sulfanyl]-3-methyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-[(3-chloro-2-buten-1-yl)thio]-7-[(4-chlorophenyl)methyl]-3,7-dihydro-3-methyl-
8((E)3CHLOROBUT2ENYL)SULFANYL7((4CHLOROPHENYL)METHYL)3METHYLPURINE26DIONE(E)-7-(4-chlorobenzyl)-8-((3-chlorobut-2-en-1-yl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
데이터베이스 식별자
- CAS
316360-40-4- PubChem CID
- 6341932
- EC Number
- 153-456-9
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 92.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 583
물리화학적 성질
- 밀도
- 1.482 · 1.482±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 9.327 · 9.327±0.70(predicted)
관련 반응
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