4-amino-2-sulfanylpyrimidine-5-carboxylic acid

• ChemBase ID: 61175
• Molecular Formular: C5H5N3O2S
• Molecular Mass: 171.1771
• Monoisotopic Mass: 171.01024742
• SMILES: n1c(c(C(=O)O)cnc1S)N
• Canonical SMILES: Sc1ncc(c(n1)N)C(=O)O
• InChI: InChI=1S/C5H5N3O2S/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
• InChIKey: DRCCUWZDHQOJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-sulfanylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-amino-2-sulfanylpyrimidine-5-carboxylic acid
• Synonyms: 4-Amino-2-mercaptopyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD00552902
• PubChem SID: 162026916
• PubChem CID: 1897655

CALCULATED PROPERTIES

• Acid pKa: 4.4679346
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23562515
• LogD (pH = 7.4): -1.9969673
• Log P: 0.6891852
• Molar Refractivity: 42.9482 cm^3
• Polarizability: 15.209854 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-8058

2 Isomers