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Paraxanthine

CAT: 0607-BA7310-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA7310-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
611-59-6
Form
A solid
Molecular Formula
C7H8N4O2
Molecular Weight
180.17
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Paraxanthine

1,7-dimethylxanthine is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a mouse metabolite, a human xenobiotic metabolite and a human blood serum metabolite.

CAS Number611-59-6
PubChem CID4687
IUPAC Name1,7-dimethyl-3H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight180.16
XLogP-0.2
Topological Polar Surface Area67.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity267
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey
QUNWUDVFRNGTCO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Paraxanthine
CAS: 611-59-6
CID: 4687
Formula: C7H8N4O2
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass180.06472551
Monoisotopic Mass180.06472551
Topological Polar Surface Area67.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TRC-P192500-100MGParaxanthine
T71327-01Paraxanthine-d6
TRC-P192503-10MGParaxanthine-d3
HY-W016498R-01Paraxanthine (Standard)

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