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109987-37-3

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Basic Information
CAS No.: 109987-37-3
Name: 1-METHYLXANTHINE-D3
Molecular Structure:
Molecular Structure of 109987-37-3 (1-METHYLXANTHINE-D3)
Formula: C6H3D3N4O2
Molecular Weight: 169.16
Synonyms: 1-Methylxanthine-D3;
Density: 1.568 g/cm3
PSA: 83.54000
LogP: -1.05010
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Specification

The systematic name of 1-Methylxanthine-D3 is 1-(trideuteriomethyl)-3,9-dihydropurine-2,6-dione. With the CAS registry number 109987-37-3, it is also named as 1H-Purine-2,6-dione-2-13C,3,7-dihydro-1-(methyl-d3)- (9CI). The product's categories are isotope labeled compounds and metabolites & impurities. Moreover, its molecular formula is C6H3D3N4O2 and its molecular weight is 169.16. 

The other characteristics of 1-Methylxanthine-D3 can be summarized as: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 11.35; (4)ACD/KOC (pH 7.4): 9.341; (5)H bond acceptors: 6; (6)H bond donors: 2; (7)Freely Rotating Bonds: 0; (8)Nominal mass: 169; (9)Average mass: 169.156; (10)Monoisotopic mass: 169.068; (11)Polar Surface Area: 78.09 Å2; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 38.223 cm3; (14)Molar Volume: 107.891 cm3; (15)Polarizability: 15.153×10-24cm3; (16)Surface Tension: 72.063 dyne/cm; (17)Density: 1.568 g/cm3.

People can use the following data to convert to the molecule structure.
(1)SMILES:[2H]C([2H])([2H])n1c(=O)c2c([nH]cn2)[nH]c1=O
(2)InChI:InChI=1/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i1D3
(3)InChIKey:MVOYJPOZRLFTCP-FIBGUPNXEF
(4)Std. InChI:InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/i1D3
(5)Std. InChIKey:MVOYJPOZRLFTCP-FIBGUPNXSA-N