1,2,3,4-tetrahydropteridine-2,4-dione

• ChemBase ID: 185919
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: [nH]1c(=O)[nH]c2c(c1=O)nccn2
• Canonical SMILES: O=c1[nH]c2nccnc2c(=O)[nH]1
• InChI: InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)
• InChIKey: UYEUUXMDVNYCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydropteridine-2,4-dione
• IUPAC Traditional name: pteridine-2,4-dione
• Synonyms: 2,4-Pteridinediol; Lumazine; 2,4-Pteridinediol; 2,4-Dihydroxypteridine; 2,4-二羟基蝶啶

Database IDs

• CAS Number: 487-21-8
• EC Number: 207-652-7
• MDL Number: MFCD00066250
• Beilstein Number: 157503
• Merck Index: 145596
• PubChem SID: 164241829
• PubChem CID: 10250

CALCULATED PROPERTIES

• Acid pKa: 8.71591
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05835041
• LogD (pH = 7.4): -0.078333914
• Log P: -0.05808942
• Molar Refractivity: 39.4038 cm^3
• Polarizability: 13.881406 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 348°C

Safety Information

• RTECS: UO3416000
• TSCA Listed: 是

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds