3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]thiourea

• ChemBase ID: 184727
• Molecular Formular: C11H16N4O7S
• Molecular Mass: 348.33234
• Monoisotopic Mass: 348.07396987
• SMILES: C1(C(C(C(OC1O)CO)O)O)NC(=S)Nc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)NC(=S)Nc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C11H16N4O7S/c16-2-4-6(17)7(18)5(9(20)22-4)14-11(23)13-3-1-12-10(21)15-8(3)19/h1,4-7,9,16-18,20H,2H2,(H2,13,14,23)(H2,12,15,19,21)
• InChIKey: FYJOXXMQCPXOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]thiourea
• IUPAC Traditional name: 3-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-1-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]thiourea

Database IDs

• PubChem SID: 164240637
• PubChem CID: 4221621

CALCULATED PROPERTIES

• Acid pKa: 8.953034
• H Acceptors: 7
• H Donor: 8
• LogD (pH = 5.5): -3.5545611
• LogD (pH = 7.4): -3.566118
• Log P: -3.5544116
• Molar Refractivity: 78.2644 cm^3
• Polarizability: 30.916876 Å^3
• Polar Surface Area: 172.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds