CAS No.313348-27-5,REGADENOSON Suppliers

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Basic Information

Molecular Structure:
CAS No.:	313348-27-5
Name:	REGADENOSON
Article Data:	19

Formula:	C₁₅H₁₈N₈O₅
Molecular Weight:	390.359
Synonyms:	CVT 3146;Regadenoson;
Density:	1.98 g/cm³
Melting Point:	158-160 °C
Appearance:	Off-white solid
PSA:	186.46000
LogP:	-1.46260

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Specification

The Regadenoson, with the CAS registry number 313348-27-5, is also known as (1-(9-(3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-6-aminopurin-2-yl)pyrazol-4-yl)-N-methylcarboxamide. It belongs to the product categories of Nucleotides and Nucleosides; Bases & Related Reagents; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. This chemical's molecular formula is C₁₅H₁₈N₈O₅ and molecular weight is 390.35402. Its IUPAC name is called 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide. This chemical's classification codes are A2A Adenosine Receptor Agonist; Coronary Vasodilator for Intravenous Use as an Adjunct, or Pharmacologic Stress Agent, in Radionuclide Myocardial Perfusion Imaging in Patients Unable to Exercise Adequately. Regadenoson stress protocols using a single bolus have been developed, obviating the need for an intravenous line. Regadenoson stress tests are not affected by the presence of beta blockers, as regadenoson vasodilates but does not stimulate beta adrenergic receptors.

Physical properties of Regadenoson: (1)ACD/LogP: -3.09; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 13; (8)#H bond donors: 6; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.896; (11)Molar Refractivity: 91.18 cm³; (12)Molar Volume: 196.5 cm³; (13)Surface Tension: 100.7 dyne/cm; (14)Density: 1.98 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CNC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)N)N=CN3C4C(C(C(O4)CO)O)O
(2)Isomeric SMILES: CNC(=O)C1=CN(N=C1)C2=NC3=C(C(=N2)N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
(3)InChI: InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
(4)InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-N