Ethyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate

HCID 9865974CAS 313348-16-2

기본 정보

표준 SMILES: CCOC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: ZPVLTIXYQGANFL-IDTAVKCVSA-N
분자식: C16H19N7O6
평균 분자량: 405.37 g/mol
단동위원소 질량: 405.13968133

이름 및 식별자

우선 이름: Ethyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate
IUPAC: ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
영어명: CVT 3127
분자식: C16H19N7O6
분자량: 405.37

이름 및 동의어

313348-16-2Ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylateCVT 3127CHEMBL101218Ethyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic AcidEthyl EsterCVT 3127; Regadenoson ImpurityZPVLTIXYQGANFL-IDTAVKCVSA-Nethyl 1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-1H-pyrazole-4-carboxylateSCHEMBL271602DTXSID60432085Ethyl 1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylate

이름 더 보기

REGADENOSON int-1Regandson IntermediateAdenosine impurities3 （Regardson impurity 4）Ethyl 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylate1-(6-AMino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic Acid Ethyl Ester1-(6-Amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic Acid Ethyl Ester1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic Acid Ethyl Ester1-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid ethyl ester1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-, ethyl ester

BDBM50119142AC-367032-[4-(Ethoxycarbonyl)-1H-pyrazol-1-yl]adenosine1-[6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-9H-purin-2-yl]-1H-pyrazole-4-carboxylic acid ethyl esterethyl1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylate

데이터베이스 식별자

CAS: 313348-16-2
PubChem CID: 9865974
DTXSID: DTXSID60432085
ChEMBL: CHEMBL101218
EC Number: 806-478-4
Nikkaji: J1.806.391C

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 184 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 11
회전 가능 결합 수: 6
무거운 원자 수: 29
형식 전하: 0
복잡도: 602

물리화학적 성질

끓는 점: 823.5 · 823.5±75.0 °C(Predicted)
밀도: 1.89 · 1.89±0.1 g/cm3(Predicted)
용해도: 디메틸 포름아미드에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 13.07 · 13.07±0.70(Predicted)
색상: 노란색

화학적 성질

Yellow Powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.