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

Base Information

• Chemical Name: Ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
• CAS No.: 313348-16-2
• Molecular Formula: C16H19N7O6
• Molecular Weight: 405.36536
• European Community (EC) Number: 806-478-4
• DSSTox Substance ID: DTXSID60432085
• Nikkaji Number: J1.806.391C
• Wikidata: Q76414650
• ChEMBL ID: CHEMBL101218
• Mol file: 313348-16-2.mol

Synonyms:313348-16-2;Ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate;CHEMBL101218;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;SCHEMBL271602;DTXSID60432085;Ethyl 1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylate;BDBM50119142;AC-36703;2-[4-(Ethoxycarbonyl)-1H-pyrazole-1-yl]adenosine;1-[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 ester;ethyl 1-{6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-9H-purin-2-yl}-1H-pyrazole-4-carboxylate;ethyl1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylate

Chemical Property of Ethyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

Chemical Property:

• Boiling Point: 823.5±75.0 °C(Predicted)
• PKA: 13.07±0.70(Predicted)
• PSA: 183.66000
• Density: 1.89±0.1 g/cm3(Predicted)
• LogP: -1.03640
• Solubility.: Dimethyl Formamide
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 405.13968135
• Heavy Atom Count: 29
• Complexity: 602

Purity/Quality:

98% ^*data from raw suppliers

1-(6-Amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
• Isomeric SMILES: CCOC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N
• Uses: Short-acting A2A adenosine receptor agonists.