9-Methylxanthine

CAT: 0024-sc-257024Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0024-sc-257024Size:1 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

1198-33-0

Chemical Information

9-Methylxanthine

9-Methylxanthine is an oxopurine.

CAS Number	1198-33-0
PubChem CID	70975
IUPAC Name	9-methyl-3H-purine-2,6-dione
Molecular Formula	C6H6N4O2
Molecular Weight	166.14
XLogP	-0.8
Topological Polar Surface Area	76
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	242

SMILES

CN1C=NC2=C1NC(=O)NC2=O

InChI

InChI=1S/C6H6N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2H,1H3,(H2,8,9,11,12)

InChIKey

DHNIKYWYTSMDDA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1198-33-0

CID: 70975

Formula: C6H6N4O2

MW: 166.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.14
XLogP3	-0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	166.04907545
Monoisotopic Mass	166.04907545
Topological Polar Surface Area	76 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	242
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-233694	7-Methylxanthine
sc-206666	3-Methylxanthine
sc-233694A	7-Methylxanthine
sc-206666A	3-Methylxanthine
sc-297862	1-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N3
sc-297863	1-Methylxanthine-methyl-13C, d3
sc-206245	1,3-Dipropyl-7-methylxanthine
sc-506225	7-Methylxanthine-2,4,5,6-13C4, 1,3,9-15N2 (with variable 15N labeling at N9)
sc-487419	9,9'-Bifluorenyl
sc-491878	9,9'-Bianthracene

Catalog	Name
FM08045-01	9-Methylxanthine
281680-01	9-Methylxanthine discontinued
FM08044-01	3-Methylxanthine
MBS5765847	1-Methylxanthine
TRC-M339920-5MG	8-Methylxanthine
913027	3‐METHYLXANTHINE
T0543-01	7-Methylxanthine