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916979-34-5

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Basic Information
CAS No.: 916979-34-5
Name: Allopurinol-d2
Molecular Structure:
Molecular Structure of 916979-34-5 (Allopurinol-d2)
Formula: C5H2D2N4O
Molecular Weight: 138.12
Synonyms: 3,6-Dideuterio-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one;
Density: 1.92 g/cm3
Melting Point: >358°C (dec.)
Boiling Point: 463.5 °C at 760 mmHg
Flash Point: 234.117 °C
PSA: 74.69000
LogP: 0.05850
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Specification

The Allopurinol-d2 is an organic compound with the formula C5H2D2N4O. The systematic name of this chemical is 3,6-Dideuterio-1,7-dihydropyrazolo[3,4-d]pyrimidin-4-one. The CAS registry number of this chemical is 916979-34-5. Besides, its molecular weight is 138.12. It can be used as labelled xanthine oxidase inhibitor to decrease uric acid production. And it can be used in treatment of hyperuricemia and chronic gout.

The physical properties of Allopurinol-d2 are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 8.404; (4)ACD/KOC (pH 7.4): 8.403; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)Polar Surface Area: 70.14 Å2; (8)Index of Refraction: 1.903; (9)Molar Refractivity: 33.554 cm3; (10)Molar Volume: 71.955 cm3; (11)Polarizability: 13.302×10-24 cm3; (12)Surface Tension: 91.446 dyne/cm; (13)Density: 1.92 g/cm3; (14)Flash Point: 234.117 °C; (15)Enthalpy of Vaporization: 72.474 kJ/mol; (16)Boiling Point: 463.5 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c2c([nH]c(nc2=O)[2H])[nH]n1
(2)InChI: InChI=1/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/i1D,2D
(3)InChIKey: OFCNXPDARWKPPY-QDNHWIQGES
(4)Std. InChI: InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)/i1D,2D
(5)Std. InChIKey: OFCNXPDARWKPPY-QDNHWIQGSA-N