1-Methyl-1H-benzotriazole-5-carboxylic acid {(R)-1-[6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-((1R,2S,3R,4S)-2,3-dihydroxy-4-propionylamino-cyclopentyl)-9H-purin-2-yl]-pyrrolidin-3-yl}-amide hydrochloride

HCID 66630470
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기본 정보

표준 SMILES
CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)c5ccc6c(c5)nnn6C)C4)nc32)[C@H](O)[C@@H]1O.Cl
InChIKey
WCPCWAZIHUOEJT-OGMIHDCZSA-N
분자식
C39H44ClN11O6
평균 분자량
798.3 g/mol
단동위원소 질량
797.3164559

이름 및 식별자

우선 이름
1-Methyl-1H-benzotriazole-5-carboxylic acid {(R)-1-[6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-((1R,2S,3R,4S)-2,3-dihydroxy-4-propionylamino-cyclopentyl)-9H-purin-2-yl]-pyrrolidin-3-yl}-amide hydrochloride
IUPAC
N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-1-methylbenzotriazole-5-carboxamide;hydrochloride

이름 및 동의어

SCHEMBL241462WCPCWAZIHUOEJT-OGMIHDCZSA-N1-Methyl-1H-benzotriazole-5-carboxylic acid {(R)-1-[6-[2,2-bis-(4-hydroxy-phenyl)-ethylamino]-9-((1R,2S,3R,4S)-2,3-dihydroxy-4-propionylamino-cyclopentyl)-9H-purin-2-yl]-pyrrolidin-3-yl}-amide hydrochloride

데이터베이스 식별자

PubChem CID
66630470

물성

구조 계산 물성

극성 표면적
229 Ų
수소 결합 공여자 수
8
수소 결합 수용자 수
13
회전 가능 결합 수
11
무거운 원자 수
57

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