CAS 102284-72-0 | 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-3-(1-methylethyl)- | CAS Number 102284-72-0

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102284-72-0 | 1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-3-(1-methylethyl)-

CAS No: 102284-72-0 Catalog No: AG00074B MDL No:

Product Description

Catalog Number:

AG00074B

Chemical Name:

1H-Purine-2,6-dione, 3,9-dihydro-1-methyl-3-(1-methylethyl)-

CAS Number:

102284-72-0

Molecular Formula:

C9H12N4O2

Molecular Weight:

208.2172

IUPAC Name:

1-methyl-3-propan-2-yl-7H-purine-2,6-dione

InChI:

InChI=1S/C9H12N4O2/c1-5(2)13-7-6(10-4-11-7)8(14)12(3)9(13)15/h4-5H,1-3H3,(H,10,11)

InChI Key:

ZBQTVZYXBOKEMJ-UHFFFAOYSA-N

SMILES:

Cn1c(=O)n(C(C)C)c2c(c1=O)nc[nH]2

Properties

Complexity:

305

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

208.096g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

208.221g/mol

Monoisotopic Mass:

208.096g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

69.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.8

Literature

Title	Journal
Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions.	Journal of medicinal chemistry 20020523
Synthesis of paraxanthine analogs (1,7-disubstituted xanthines) and other xanthines unsubstituted at the 3-position: structure-activity relationships at adenosine receptors.	Journal of medicinal chemistry 19931029