CAS 23660-97-1 | Adenosine, N-[(3-chlorophenyl)methyl]- | CAS Number 23660-97-1

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23660-97-1 | Adenosine, N-[(3-chlorophenyl)methyl]-

CAS No: 23660-97-1 Catalog No: AG002O2O MDL No:

Product Description

Catalog Number:

AG002O2O

Chemical Name:

Adenosine, N-[(3-chlorophenyl)methyl]-

CAS Number:

23660-97-1

Molecular Formula:

C17H18ClN5O4

Molecular Weight:

391.8089

IUPAC Name:

(2R,3R,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

InChI:

InChI=1S/C17H18ClN5O4/c18-10-3-1-2-9(4-10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1

InChI Key:

YRFQIOJJXMEZGA-LSCFUAHRSA-N

SMILES:

OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)Cl

Properties

Complexity:

506

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

391.105g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

391.812g/mol

Monoisotopic Mass:

391.105g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

126A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.7

Literature

Title	Journal
Preparation, biological activity and endogenous occurrence of N6-benzyladenosines.	Bioorganic & medicinal chemistry 20070601
(N)-methanocarba 2,N6-disubstituted adenine nucleosides as highly potent and selective A3 adenosine receptor agonists.	Journal of medicinal chemistry 20050324