2-({2-hexyl-6-methyl-5,7-dioxo-8-propyl-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)acetic acid

• ChemBase ID: 237026
• Molecular Formular: C18H26N4O4S
• Molecular Mass: 394.48844
• Monoisotopic Mass: 394.16747633
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)CCCCCC)SCC(=O)O)CCC)C
• Canonical SMILES: CCCCCCc1nc(SCC(=O)O)c2c(n1)n(CCC)c(=O)n(c2=O)C
• InChI: InChI=1S/C18H26N4O4S/c1-4-6-7-8-9-12-19-15-14(16(20-12)27-11-13(23)24)17(25)21(3)18(26)22(15)10-5-2/h4-11H2,1-3H3,(H,23,24)
• InChIKey: KMSBHAKZUVLGMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-hexyl-6-methyl-5,7-dioxo-8-propyl-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({2-hexyl-6-methyl-5,7-dioxo-8-propyl-[1,3]diazino[4,5-d]pyrimidin-4-yl}sulfanyl)acetic acid
• Synonyms: [(2-hexyl-6-methyl-5,7-dioxo-8-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD06347910
• PubChem SID: 164292936
• PubChem CID: 2090921

CALCULATED PROPERTIES

• Acid pKa: 3.2871373
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5270972
• LogD (pH = 7.4): 0.24952494
• Log P: 3.726838
• Molar Refractivity: 104.999 cm^3
• Polarizability: 39.382896 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.381

Product Information

• Purity: 95%