기본 정보
- CAS
380221-63-6- 표준 SMILES
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O- InChIKey
ZOTHAEBAWXWVID-HXEFRTELSA-N- 분자식
- C40H47N11O6
- 평균 분자량
- 777.9 g/mol
- 단동위원소 질량
- 777.37107822
개요
UK-432,097 has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.
이름 및 식별자
- 우선 이름
- 1-Deoxy-1-(6-((2,2-diphenylethyl)amino)-2-(((2-((((1-(2-pyridinyl)-4-piperidinyl)amino)carbonyl)amino)ethyl)amino)carbonyl)-9H-purin-9-yl)-N-ethyl-beta-D-ribofuranuronamide
- IUPAC
- 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
- 영어명
- BETA-D-RIBOFURANURONAMIDE, 1-DEOXY-1-[6-[(2,2-DIPHENYLETHYL)AMINO]-2-[[[2-[[[[1-(2-PYRIDINYL)-4-PIPERIDINYL]AMINO]CARBONYL]AMINO]ETHYL]AMINO]CARBONYL]-9H-PURIN-9-YL]-N-ETHYL-
- 분자식
- C40H47N11O6
- 분자량
- 777.89
이름 및 동의어
380221-63-6UK-4320978L3OAJ1R5A6-((2,2-Diphenylethyl)amino)-9-(N-ethyl-beta-D-ribofuranosyluronamide)-N-(2-(N'-(1-(2-pyridyl)-4-piperidyl)ureido)ethyl)-9H-purine-2-carboxamidebeta-D-Ribofuranuronamide, 1-deoxy-1-(6-((2,2-diphenylethyl)amino)-2-(((2-((((1-(2-pyridinyl)-4-piperidinyl)amino)carbonyl)amino)ethyl)amino)carbonyl)-9H-purin-9-yl)-N-ethyl-1-Deoxy-1-(6-((2,2-diphenylethyl)amino)-2-(((2-((((1-(2-pyridinyl)-4-piperidinyl)amino)carbonyl)amino)ethyl)amino)carbonyl)-9H-purin-9-yl)-N-ethyl-beta-D-ribofuranuronamide1-Deoxy-1-[6-[(2,2-diphenylethyl)amino]-2-[[[2-[[[[1-(2-pyridinyl)-4-piperidinyl]amino]carbonyl]amino]ethyl]amino]carbonyl]-9H-purin-9-yl]-N-ethyl-beta-D-ribofuranuronamide6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide6-((2,2-diphenylethyl)amino)-9-((2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl)-N-(2-(((1-(pyridin-2-yl)piperidin-4-yl)carbamoyl)amino)ethyl)-9H-purine-2-carboxamide
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 221 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,280
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
물리화학적 성질
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- 2 mg/mL, · DMSO: 2mg/mL, clear
- 산도 계수 (pKa)
- 9.85 · 9.85±0.46(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- InChIKey
- ZOTHAEBAWXWVID-HXEFRTELSA-N
- SMILES
- O[C@@H]1[C@@H](C(NCC)=O)O[C@@H](N2C=NC(C2=N3)=C(NCC(C4=CC=CC=C4)C5=CC=CC=C5)N=C3C(NCCNC(NC(CC6)CCN6C7=CC=CC=N7)=O)=O)[C@@H]1O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사6 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
BOC Sciences[email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
관련 반응
4건
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