sodium 4-amino-2,6-dimethylpteridin-7-olate

• ChemBase ID: 160053
• Molecular Formular: C8H8N5NaO
• Molecular Mass: 213.17179
• Monoisotopic Mass: 213.06265418
• SMILES: n1c(nc2c(c1N)nc(c(n2)[O-])C)C.[Na+]
• Canonical SMILES: Cc1nc(N)c2c(n1)nc(c(n2)C)[O-].[Na+]
• InChI: InChI=1S/C8H9N5O.Na/c1-3-8(14)13-7-5(10-3)6(9)11-4(2)12-7;/h1-2H3,(H3,9,11,12,13,14);/q;+1/p-1
• InChIKey: WRJDYOONLYLBKB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-amino-2,6-dimethylpteridin-7-olate
• IUPAC Traditional name: sodium 4-amino-2,6-dimethylpteridin-7-olate
• Synonyms: 4-Amino-2,6-dimethyl-7(8H)-pteridone Sodium Salt

Database IDs

• CAS Number: 1216633-22-5
• PubChem SID: 162254188
• PubChem CID: 46780257

CALCULATED PROPERTIES

• Acid pKa: 10.185218
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64309216
• LogD (pH = 7.4): 0.6424189
• Log P: 0.6431119
• Molar Refractivity: 62.762 cm^3
• Polarizability: 18.636915 Å^3
• Polar Surface Area: 100.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid