2-(4-Methoxycarbonylpyrazol-1-yl)adenosine

HCID 71270364CAS 1423073-21-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey
ADMYVFYYALQDPK-QYVSTXNMSA-N
Molecular formula
C15H17N7O6
Average molar mass
391.34 g/mol

Names & identifiers

Preferred name
2-(4-Methoxycarbonylpyrazol-1-yl)adenosine
IUPAC
methyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate
English name
Regadenoson Impurity 3
Molecular formula
C15H17N7O6
Molecular weight
391.34

Names & synonyms

2-(4-methoxycarbonylpyrazol-1-yl)adenosineRefChem:457906937-145-2Regadenoson Impurity 31423073-21-5methyl 1-(6-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-2-yl)-1H-pyrazole-4-carboxylateCJ6K5C4JMBSCHEMBL14719373ADMYVFYYALQDPK-QYVSTXNMSA-N2-[4-(Methoxycarbonyl)-1H-pyrazol-1-yl]adenosineMethyl 1-(6-amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-1H-pyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-beta-D-ribofuranosyl-9H-purin-2-yl)-, methyl ester
Show more names
1H-Pyrazole-4-carboxylic acid, 1-(6-amino-9-β-D-ribofuranosyl-9H-purin-2-yl)-, methyl esterethyl 1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-6-methoxy-9H-purin-2-yl)-1H-pyrazole-4-carboxylate

Database identifiers

CAS
1423073-21-5
PubChem CID
71270364
UNII
CJ6K5C4JMB
EC Number
937-145-2

Properties

Computed structural properties

XLogP
-0.9
Topological polar surface area
184 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
11
Rotatable bonds
5
Heavy atoms
28

Physicochemical properties

Boiling point
832.2 · 832.2±75.0 °C(Predicted)
Density
1.97 · 1.97±0.1 g/cm3(Predicted)
pka
13.07 · 13.07±0.70(Predicted)
FDA UNII
6 K5C4JMB · CJ6K5C4JMB

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Chemistry & industry

Upstream & downstream products

Suppliers16 total

广州佳途科技股份有限公司81960175 18933936954 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]

Related reactions

1 records
New reaction record

Linked notes

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