7-(2-methoxyethyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 297292
• Molecular Formular: C12H15N3O5
• Molecular Mass: 281.2646
• Monoisotopic Mass: 281.1011706
• SMILES: Cn1c2c(cc(n2CCOC)C(=O)O)c(=O)n(c1=O)C
• Canonical SMILES: COCCn1c(cc2c1n(C)c(=O)n(c2=O)C)C(=O)O
• InChI: InChI=1S/C12H15N3O5/c1-13-9-7(10(16)14(2)12(13)19)6-8(11(17)18)15(9)4-5-20-3/h6H,4-5H2,1-3H3,(H,17,18)
• InChIKey: CCJXZCAXFMCTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyethyl)-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-(2-methoxyethyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 7-(2-Methoxyethyl)-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid; 7-(2-甲氧基乙基)-1,3-二甲基-2,4-二氧-2,3,4,7-四氢-1H-吡咯并[2,3-d]嘧 啶-6-羧酸

Database IDs

• CAS Number: 1018501-32-0
• MDL Number: MFCD10007813
• PubChem SID: 180682823
• PubChem CID: 28468157

CALCULATED PROPERTIES

• Acid pKa: 3.3782485
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3502097
• LogD (pH = 7.4): -3.650162
• Log P: -0.24185058
• Molar Refractivity: 68.8747 cm^3
• Polarizability: 25.555065 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%