(8S,9R)-9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one

• ChemBase ID: 125912
• Molecular Formular: C20H24O10
• Molecular Mass: 424.39856
• Monoisotopic Mass: 424.13694697
• SMILES: CC(C)([C@@H]1[C@@H](c2c(ccc3c2oc(=O)cc3)O1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](OC([C@H]2Oc3c([C@H]2O)c2oc(=O)ccc2cc3)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C20H24O10/c1-20(2,30-19-16(26)15(25)13(23)10(7-21)28-19)18-14(24)12-9(27-18)5-3-8-4-6-11(22)29-17(8)12/h3-6,10,13-16,18-19,21,23-26H,7H2,1-2H3/t10-,13-,14-,15+,16-,18+,19+/m1/s1
• InChIKey: ALEQYOXVXJKFOM-KTZZUYPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,9R)-9-hydroxy-8-(2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-2H,8H,9H-furo[2,3-h]chromen-2-one
• IUPAC Traditional name: apterin
• Synonyms: Apterin

Database IDs

• CAS Number: 53947-89-0
• PubChem SID: 162220256
• PubChem CID: 15945058; 57459455
• Chemspider ID: 26286869
• Wikipedia Title: Apterin

CALCULATED PROPERTIES

• Acid pKa: 12.1167345
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.9574383
• LogD (pH = 7.4): -0.9574465
• Log P: -0.9574382
• Molar Refractivity: 99.9617 cm^3
• Polarizability: 39.88619 Å^3
• Polar Surface Area: 155.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true