7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione; 7-(2-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione
[CAS# 87531-63-3]

Identification

• Name: 7-(2,3-dihydroxypropyl)-1,3-dimethyl-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione; 7-(2-hydroxypropyl)-1,3-dimethyl-purine-2,6-dione
• Synonyms: 1H-Purine-2,6-dione, 3,7-dihydro-7-(2-hydroxypropyl)-1,3-dimethyl-, mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione and 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; Nebetol
• Molecular Formula: C₂₇H₃₆N₁₂O₉
• Molecular Weight: 672.65
• CAS Registry Number: 87531-63-3
• SMILES: O=C2N(c1ncnc1C(=O)N2C)C.O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C.O=C2N(c1ncn(c1C(=O)N2C)CC(O)C)C
• InChI: 1S/C10H14N4O4.C10H14N4O3.C7H8N4O2/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15;1-6(15)4-14-5-11-8-7(14)9(16)13(3)10(17)12(8)2;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h5-6,15-16H,3-4H2,1-2H3;5-6,15H,4H2,1-3H3;3H,1-2H3,(H,8,9)
• InChIKey: RQXVCGDOACHSLR-UHFFFAOYSA-N

Properties

• Boiling point: 589.6°C at 760 mmHg (Cal.)
• Flash point: 310.4°C (Cal.)