6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione

• ChemBase ID: 125508
• Molecular Formular: C13H18N4O6
• Molecular Mass: 326.30522
• Monoisotopic Mass: 326.12263432
• SMILES: O=c1nc2n(c(c(nc2c(=O)[nH]1)C)C)C[C@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@H](Cn1c(C)c(C)nc2c1nc(=O)[nH]c2=O)O)O)O
• InChI: InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/t7-,8+,10-/m0/s1
• InChIKey: SXDXRJZUAJBNFL-XKSSXDPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,4,8-tetrahydropteridine-2,4-dione
• IUPAC Traditional name: 6,7-dimethyl-8-ribityllumazine
• Synonyms: 6,7-Dimethyl-8-ribityllumazine

Database IDs

• CAS Number: 5118-16-1
• PubChem SID: 162219858
• PubChem CID: 168989
• CHEBI ID: 17601
• Chemspider ID: 147805
• MeSH Name: 6,7-dimethyl-8-ribityllumazine
• Wikipedia Title: 6,7-Dimethyl-8-ribityllumazine

CALCULATED PROPERTIES

• Acid pKa: 6.971683
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -2.757448
• LogD (pH = 7.4): -3.2961
• Log P: -2.743198
• Molar Refractivity: 79.0005 cm^3
• Polarizability: 29.596146 Å^3
• Polar Surface Area: 155.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true