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Asthmolysine
[CAS# 52756-53-3]

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Identification
Name Asthmolysine
Synonyms 7-(2,3-Dihydroxypropyl)-1,3-Dimethyl-Purine-2,6-Dione; 7-Glyceryl-1,3-Dimethyl-Xanthine; Prestwick_465
Molecular Structure CAS#: 52756-53-3, Asthmolysine
Molecular Formula C10H14N4O4
Molecular Weight 254.25
CAS Registry Number 52756-53-3
SMILES C1=NC2=C([N]1CC(CO)O)C(N(C)C(N2C)=O)=O
InChI 1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
Properties
Density 1.6±0.1g/cm3 (Cal.)
Boiling point 589.6±60.0°C at 760 mmHg (Cal.)
Flash point 310.4±32.9°C (Cal.)
References
(1) Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
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