Regadenoson Impurity 55

CAT: 1299-RM-R050755-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R050755-01Size:10 mg

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CAS Number

50447-10-4

Synonyms

2-Ethoxyadenosine; (2R,3R,4S,5R) -2- (6-amino-2-ethoxy-9H-purin-9-yl) -5- (hydroxymethyl) tetrahydrofuran-3,4-diol

Molecular Formula

C12H17N5O5

Molecular Weight

311.3

Target Alternative Name

Regadenoson

Product Name Synonym

2-Ethoxyadenosine; (2R,3R,4S,5R) -2- (6-amino-2-ethoxy-9H-purin-9-yl) -5- (hydroxymethyl) tetrahydrofuran-3,4-diol

Chemical Information

2-Ethoxyadenosine

CAS Number	50447-10-4
PubChem CID	9883190
IUPAC Name	(2R,3R,4S,5R)-2-(6-amino-2-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Formula	C12H17N5O5
Molecular Weight	311.29
XLogP	-0.4
Topological Polar Surface Area	149
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	391

SMILES

CCOC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

InChI

InChI=1S/C12H17N5O5/c1-2-21-12-15-9(13)6-10(16-12)17(4-14-6)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1

InChIKey

NFMJXEMKAVCGPF-IOSLPCCCSA-N

Chemical Structure

2D Structure

CAS: 50447-10-4

CID: 9883190

Formula: C12H17N5O5

MW: 311.29

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	311.29
XLogP3	-0.4
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	311.12296866
Monoisotopic Mass	311.12296866
Topological Polar Surface Area	149 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	391
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes