(1R,2R)-1-[4-hydroxy-2-(methylsulfanyl)pteridin-6-yl]propane-1,2-diol

• ChemBase ID: 170480
• Molecular Formular: C10H12N4O3S
• Molecular Mass: 268.29228
• Monoisotopic Mass: 268.06301126
• SMILES: n1c(nc2c(c1O)nc(cn2)[C@H]([C@@H](C)O)O)SC
• Canonical SMILES: CSc1nc(O)c2c(n1)ncc(n2)[C@H]([C@H](O)C)O
• InChI: InChI=1S/C10H12N4O3S/c1-4(15)7(16)5-3-11-8-6(12-5)9(17)14-10(13-8)18-2/h3-4,7,15-16H,1-2H3,(H,11,13,14,17)/t4-,7+/m1/s1
• InChIKey: XQMPVLRJGFJVIO-FBCQKBJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-[4-hydroxy-2-(methylsulfanyl)pteridin-6-yl]propane-1,2-diol
• IUPAC Traditional name: (1R,2R)-1-[4-hydroxy-2-(methylsulfanyl)pteridin-6-yl]propane-1,2-diol
• Synonyms: 4-Hydroxy-6-(L-erythro-1,2-dihydroxypropyl)-2-methylthiopteridine

Database IDs

• PubChem SID: 164226390
• PubChem CID: 15567051

CALCULATED PROPERTIES

• Acid pKa: 10.157219
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5496605
• LogD (pH = 7.4): 0.5502556
• Log P: 0.5510194
• Molar Refractivity: 67.4369 cm^3
• Polarizability: 25.974028 Å^3
• Polar Surface Area: 112.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Colourless Needles
• Melting Point: >210°C dec.

DETAILS

Toronto Research Chemicals - H941445

A useful reagent for RIA.