sodium 2-amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-olate

• ChemBase ID: 289250
• Molecular Formular: C8H10N5NaO3
• Molecular Mass: 247.18647
• Monoisotopic Mass: 247.06813349
• SMILES: c1nc2c(n1COCCO)nc(nc2[O-])N.[Na+]
• Canonical SMILES: OCCOCn1cnc2c1nc(N)nc2[O-].[Na+]
• InChI: InChI=1S/C8H11N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3,14H,1-2,4H2,(H3,9,11,12,15);/q;+1/p-1
• InChIKey: RMLUKZWYIKEASN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-olate
• IUPAC Traditional name: sodium 2-amino-9-[(2-hydroxyethoxy)methyl]purin-6-olate
• Synonyms: Sodium 2-((2-amino-6-oxo-1H-purin-9(6H)-yl)methoxy)ethanolate

Database IDs

• CAS Number: 69657-51-8
• MDL Number: MFCD01694138
• PubChem SID: 180674781
• PubChem CID: 23665721

CALCULATED PROPERTIES

• Acid pKa: 11.583661
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.55910313
• LogD (pH = 7.4): -0.5591207
• Log P: -0.5590925
• Molar Refractivity: 66.1185 cm^3
• Polarizability: 20.638802 Å^3
• Polar Surface Area: 122.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%