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

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Grundinformationen

Standard-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
Summenformel: C16H19N7O6
Durchschnittliche Molmasse: 405,37 g/mol
Monoisotopische Masse: 405,13968133

Namen und Bezeichner

Bevorzugter Name: 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
Englischer Name: CVT 3127
Summenformel: C16H19N7O6
Molmasse: 405.37

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,5
Polarare Oberfläche (TPSA): 184 Å²
H-Brücken-Donoren: 4
H-Brücken-Akzeptoren: 11
Frei drehbare Bindungen: 6
Schwere Atome: 29
Formalladung: 0
Komplexität: 602

Physikochemische Eigenschaften

Siedepunkt: 823.5 · 823.5±75.0 °C(Predicted)
Dichte: 1.89 · 1.89±0.1 g/cm3(Predicted)
Löslichkeit: Dimethyl Formamide
Aggregatzustand: Powder
pka: 13.07 · 13.07±0.70(Predicted)
Farbe: Yellow

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.