Regadenoson Impurity 1

HCID 9864495

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Basic information

CAS: 313348-29-7
Standard SMILES: Nc1nc(-n2cc(C(=O)O)cn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NLDXPPQYALPBFB-WOUKDFQISA-N
Molecular formula: C14H15N7O6
Average molar mass: 377.31 g/mol
Monoisotopic mass: 377.1083812

Names & identifiers

Preferred name: Regadenoson Impurity 1
IUPAC: 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
English name: Regadenoson Impurity 1
Molecular formula: C14H15N7O6
Molecular weight: 377.31

Names & synonyms

313348-29-7Regadenoson Impurity 11-(6-Amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1-(6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid1-(6-Amino-9-?-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acidSCHEMBL271271NLDXPPQYALPBFB-WOUKDFQISA-NC14H15N7O6DTXSID201143936P84P8R975A

Show more names

1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acidReganoxen Impurity ARegadenoson Carboxylic Acid impurityAdenosine impurities6（Regardson impurity 7）1-(6-Amino-9-b-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-Ethyl1- (6-amino-9- ((3R, 4S, 5R)-3,4dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylate

1-{9-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-aminopurin-2-yl}pyrazole-4-carboxylic acid2-(4-Carboxy-1H-pyrazol-1-yl)adenosine2-[4-(carboxy)-1H-pyrazol-1-yl]adenosine1-(6-Amino-9-I(2)-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purin-2-yl]pyrazole-4-carboxylic acid

Database identifiers

CAS: 313348-29-7
PubChem CID: 9864495
DTXSID: DTXSID201143936
UNII: P84P8R975A

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 195 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 11
Rotatable bonds: 4
Heavy atoms: 27
Formal charge: 0
Complexity: 572

Physicochemical properties

Melting point: 250 °C · >250°C
Boiling point: 934.2 · 934.2±75.0 °C(Predicted)
Density: 2.16 · 2.16±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly, Sonicated)
pka: 3.42 · 3.42±0.10(Predicted)
form: Solid
color: Light Brown
InChIKey: NLDXPPQYALPBFB-WOUKDFQISA-N
SMILES: N1(C2=NC(N)=C3C(=N2)N([C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)C=N3)C=C(C(O)=O)C=N1
FDA UNII: 84 P8R975A · P84P8R975A

Chemistry & industry

Applications

Uses1-(6-Amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylic acid is used in the preparation of adenosine receptor nanoagonists. Regadenoson Impurity