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Caffeine-13C3

CAT: 1596-AR-C01074-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C01074-06Size:250 Units
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CAS Number
78072-66-9
Synonyms
3,7-Dihydro-1,3,7-tri (methyl-13C) -1H-purine-2,6-dione; 1,4,6-Trimethyl-1H-imidazo[4,5-b]pyridine-5,7 (4H,6H) -dione-13C3; 1,3,7-Trimethylxanthine-13C3; 7-Methyltheophylline-13C3; Alert-Pep-13C3; Cafalgine-13C3; Cafeina-13C3; Caffedrine-13C3; Caffein-13C3; Cafipel-13C3; DHCplus-13C3; Dasin-13C3; Diurex-13C3; Durvitan-13C3; Guaranine-13C3; Hycomine-13C3; Koffein-13C3; Mateina-13C3; Methyltheobromine-13C3; Miudol-13C3; NSC 5036-13C3; New Cetamol-13C3; No-Doz-13C3; Palergot-C-13C3; Phensal-13C3; Refresh'n-13C3; SK 65 Compound-13C3; Shape Plus-13C3; Stay Alert-13C3; Stim-13C3; Synalgos-13C3; Thein-13C3; Theine-13C3; Tri-Aqua-13C3; Wigraine-13C3
Molecular Formula
C8H10N4O2
Molecular Weight
197.16
API Name
Caffeine

Chemical Information

1,3,7-Tris((13C)methyl)-3,7-dihydro-1H-purine-2,6-dione

Caffeine-(trimethyl-(13)C3) is a 13C-modified compound that is caffeine in which the carbon atoms of the three methyl groups at positions 1, 3 and 7 are replaced by 13C isotopes. It is a (13)C-modified compound and an oxopurine.

CAS Number78072-66-9
PubChem CID10241810
IUPAC Name1,3,7-tri((113C)methyl)purine-2,6-dione
Molecular FormulaC8H10N4O2
Molecular Weight197.17
XLogP-0.1
Topological Polar Surface Area58.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity293
SMILES
[13CH3]N1C=NC2=C1C(=O)N(C(=O)N2[13CH3])[13CH3]
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/i1+1,2+1,3+1
InChIKey
RYYVLZVUVIJVGH-VMIGTVKRSA-N
Chemical Structure
2D Structure
2D structure of 1,3,7-Tris((13C)methyl)-3,7-dihydro-1H-purine-2,6-dione
CAS: 78072-66-9
CID: 10241810
Formula: C8H10N4O2
MW: 197.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.17
XLogP3-0.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass197.09044008
Monoisotopic Mass197.09044008
Topological Polar Surface Area58.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
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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Alternative Products

CatalogName
CS-T-69830Caffeine-13C3
sc-234260Caffeine-trimethyl-13C3
TB0470Caffeine

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