Regadenoson Impurity 5

CAT: 1596-AR-R01307-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-R01307-02Size:25 Units

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CAS Number

146-77-0

Synonyms

(2R,3R,4S,5R) -2- (6-amino-2-chloro-9H-purin-9-yl) -5- (hydroxymethyl) tetrahydrofuran-3,4-diol;2-CADO; 6-Amino-2-chloropurine Riboside

Molecular Formula

C10H12ClN5O4

Molecular Weight

301.69

API Name

Regadenoson

Chemical Information

2-Chloroadenosine

(2R,3R,4S,5R)-2-(6-amino-2-chloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside.

CAS Number	146-77-0
PubChem CID	8974
IUPAC Name	(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Molecular Formula	C10H12ClN5O4
Molecular Weight	301.69
XLogP	-0.1
Topological Polar Surface Area	140
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Heavy Atom Count	20
Formal Charge	0
Complexity	367

SMILES

C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Cl)N

InChI

InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

InChIKey

BIXYYZIIJIXVFW-UUOKFMHZSA-N

Chemical Structure

2D Structure

CAS: 146-77-0

CID: 8974

Formula: C10H12ClN5O4

MW: 301.69

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	301.69
XLogP3	-0.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	301.0577816
Monoisotopic Mass	301.0577816
Topological Polar Surface Area	140 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	367
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