2,4-dihydroxy(2,4,5-13C3)pyrimidine-5-carboxylic acid hydrate

• ChemBase ID: 136557
• Molecular Formular: C5H6N2O5
• Molecular Mass: 178.08215935
• Monoisotopic Mass: 178.04109065
• SMILES: c1[13c]([13c](n[13c](n1)O)O)[13C](=O)O.O
• Canonical SMILES: O[13c]1nc[13c]([13c](n1)O)[13C](=O)O.O
• InChI: InChI=1S/C5H4N2O4.H2O/c8-3-2(4(9)10)1-6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2/i2+1,3+1,4+1,5+1
• InChIKey: HUMYNECKRWOZGW-QWJITLNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dihydroxy(2,4,5-^1^3C₃)pyrimidine-5-carboxylic acid hydrate
• IUPAC Traditional name: 2,4-dihydroxy(2,4,5-^1^3C₃)pyrimidine-5-carboxylic acid hydrate
• Synonyms: Uracil-2,4,5-13C3-5-carboxylic acid-13C monohydrate; 2,4-Dihydroxypyrimidine-2,4,5-13C3-5-carboxylic acid-13C monohydrate

Database IDs

• MDL Number: MFCD19704778
• PubChem SID: 162230827
• PubChem CID: 71309913

CALCULATED PROPERTIES

• Acid pKa: 3.5996547
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.87226284
• LogD (pH = 7.4): -2.319734
• Log P: 1.0234313
• Molar Refractivity: 34.1998 cm^3
• Polarizability: 12.384796 Å^3
• Polar Surface Area: 103.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 °C (dec)(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 160.03 by atom % calculation (calculated on a dried basis)
• Empirical Formula (Hill Notation): 13C4CH4N2O4 · xH2O

DETAILS

Sigma Aldrich - 734357

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.