1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1H-imidazol-4-ylmethyl)-urea hydrochloride

HCID 66737178
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기본 정보

표준 SMILES
CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cn(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIKey
AGAFTVCKVUDMLN-JTOLXFSMSA-N
분자식
C37H45ClN14O3
평균 분자량
769.3 g/mol
단동위원소 질량
768.348759

이름 및 식별자

우선 이름
1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1H-imidazol-4-ylmethyl)-urea hydrochloride
IUPAC
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(1-methylimidazol-4-yl)methyl]urea;hydrochloride

이름 및 동의어

SCHEMBL591498AGAFTVCKVUDMLN-JTOLXFSMSA-N1-((r)-1-{6-(2,2-diphenyl-ethylamino)-9-[(1r,2s,3r,4s)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9h purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1h-imidazol-4-ylmethyl)-urea hydrochloride1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-(1-methyl-1H-imidazol-4-ylmethyl)-urea hydrochloride

데이터베이스 식별자

PubChem CID
66737178

물성

구조 계산 물성

극성 표면적
202 Ų
수소 결합 공여자 수
6
수소 결합 수용자 수
12
회전 가능 결합 수
12
무거운 원자 수
55

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