sodium 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethan-1-olate

• ChemBase ID: 70562
• Molecular Formular: C8H10N5NaO3
• Molecular Mass: 247.18647
• Monoisotopic Mass: 247.06813349
• SMILES: [Na+].C(COCn1cnc2c1nc([nH]c2=O)N)[O-]
• Canonical SMILES: [O-]CCOCn1cnc2c1nc(N)[nH]c2=O.[Na+]
• InChI: InChI=1S/C8H10N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3H,1-2,4H2,(H3,9,11,12,15);/q-1;+1
• InChIKey: DZPBMANDXYVOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69657-51-8
• PubChem SID: 162036277
• PubChem CID: 23683095

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): -1.5496677
• LogD (pH = 7.4): -1.550233
• Log P: -1.5495676
• Molar Refractivity: 65.6171 cm^3
• Polarizability: 19.713034 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.159839
• H Acceptors: 6

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%