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Paraxanthine-1-methyl-d3

CAT: 0572-TRC-P192502-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P192502-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
188297-90-7
Synonyms
1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-1-(methyl-d3)- (9CI); Paraxanthine-1-(methyl-d3)
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]C([2H])([2H])N1C(=O)Nc2ncn(C)c2C1=O
Molecular Formula
C7 2H3 H5 N4 O2
Molecular Weight
183.18
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)/i2D3
Additionnal Information
IUPAC name: 7-methyl-1-(trideuteriomethyl)-3H-purine-2,6-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

7-Methyl-1-(~2~H_3_)methyl-3,7-dihydro-1H-purine-2,6-dione
CAS Number188297-90-7
PubChem CID59272721
IUPAC Name7-methyl-1-(trideuteriomethyl)-3H-purine-2,6-dione
Molecular FormulaC7H8N4O2
Molecular Weight183.18
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
[2H]C([2H])([2H])N1C(=O)C2=C(NC1=O)N=CN2C
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)/i2D3
InChIKey
QUNWUDVFRNGTCO-BMSJAHLVSA-N
Chemical Structure
2D Structure
2D structure of 7-Methyl-1-(~2~H_3_)methyl-3,7-dihydro-1H-purine-2,6-dione
CAS: 188297-90-7
CID: 59272721
Formula: C7H8N4O2
MW: 183.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight183.18
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass183.08355575
Monoisotopic Mass183.08355575
Topological Polar Surface Area67.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity267
Isotope Atom Count3
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-212527Paraxanthine-1-methyl-d3
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