CAS 101565-95-1 | Adenosine, N-[(3-methoxyphenyl)methyl]- | CAS Number 101565-95-1

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101565-95-1 | Adenosine, N-[(3-methoxyphenyl)methyl]-

CAS No: 101565-95-1 Catalog No: AG0004U0 MDL No:

Product Description

Catalog Number:

AG0004U0

Chemical Name:

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

CAS Number:

101565-95-1

Molecular Formula:

C18H21N5O5

Molecular Weight:

387.3898

IUPAC Name:

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

InChI:

InChI=1S/C18H21N5O5/c1-27-11-4-2-3-10(5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

InChI Key:

YUPMHVHUPBAVAS-SCFUHWHPSA-N

SMILES:

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

Properties

Complexity:

517

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

387.154g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

387.396g/mol

Monoisotopic Mass:

387.154g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

135A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.1

Literature

Title	Journal
Constrained NBMPR analogue synthesis, pharmacophore mapping and 3D-QSAR modeling of equilibrative nucleoside transporter 1 (ENT1) inhibitory activity.	Bioorganic & medicinal chemistry 20080401
Preparation, biological activity and endogenous occurrence of N6-benzyladenosines.	Bioorganic & medicinal chemistry 20070601