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9H-Purine-2,6,8-triol
[CAS 7000-30-8]

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Identification
Name 9H-Purine-2,6,8-triol
Synonyms 1,3,7-trihydropurine-2,6,8-trione; 1H-purine-2,6,8(3H,7H,9H)-trione; 6-hydroxy-1H-purine-2,8(7H,9H)-dione
Molecular Structure CAS#: 7000-30-8, 9H-Purine-2,6,8-triol
Molecular Formula C5H4N4O3
Molecular Weight 168.11
CAS Registry Number 7000-30-8
SMILES C12=C(NC(=N1)O)N=C(N=C2O)O
InChI 1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-N
Properties
Density 1.89 (Expl.)
2.2±0.1g/cm3 (Cal.)
Melting point 300°C (Expl.)
Boiling point 863.0±75.0°C at 760 mmHg (Cal.)
Flash point 475.7±37.1°C (Cal.)
Safety Data
Safety Description CAUTION: May irritate eyes, skin, and respiratory tract
Minimize contact.
References
(1) Zeming WuThese authors contributed equally to this work., Min Li, Chunxia Zhao, Jia Zhou, Yuwei Chang, Xiang Li, Peng Gao, Xin Lu, Yousheng Li and Guowang Xu. Urinary metabonomics study in a rat model in response to protein-energy malnutrition by using gas chromatography-mass spectrometry and liquid chromatography-mass spectrometry, Mol. Biosyst., 2010, 6, 2157.
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