pteridine-2,4-diol

• ChemBase ID: 69326
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n1c(nc(c2nccnc12)O)O
• Canonical SMILES: Oc1nc2nccnc2c(n1)O
• 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: pteridine-2,4-diol
• IUPAC Traditional name: lumazine
• Synonyms: 2,4(1H,3H)-Pteridinedione; 2,4-Dihydroxypteridine; 2,4-Pteridinediol; Lumazine; 2,4-Pteridinediol; 2,4(1H,3H)-蝶啶二酮; 2,4-二羟基蝶啶; 2,4-蝶啶二醇; 无水茶碱

Database IDs

• CAS Number: 487-21-8
• EC Number: 207-652-7
• MDL Number: MFCD00066250
• Beilstein Number: 157503
• PubChem SID: 162035053; 24882267; 24896337
• PubChem CID: 10250

CALCULATED PROPERTIES

• Acid pKa: 10.142865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36444965
• LogD (pH = 7.4): 0.36588496
• Log P: 0.36668548
• Molar Refractivity: 39.9088 cm^3
• Polarizability: 14.9189205 Å^3
• Polar Surface Area: 92.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow

Safety Information

• Storage Warning: IRRITANT
• RTECS: UO3416000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (HPLC); 95+%; 97%
• Empirical Formula (Hill Notation): C6H4N4O2

DETAILS

Sigma Aldrich - L3307

Packaging
1 g in glass bottle