2-({2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl}amino)acetamide

• ChemBase ID: 192260
• Molecular Formular: C10H15N5O6
• Molecular Mass: 301.256
• Monoisotopic Mass: 301.10223323
• SMILES: n1(C2C(C(C(O2)CO)O)O)c(=O)nc(cn1)NCC(=O)N
• Canonical SMILES: OCC1OC(C(C1O)O)n1ncc(nc1=O)NCC(=O)N
• InChI: InChI=1S/C10H15N5O6/c11-5(17)1-12-6-2-13-15(10(20)14-6)9-8(19)7(18)4(3-16)21-9/h2,4,7-9,16,18-19H,1,3H2,(H2,11,17)(H,12,14,20)
• InChIKey: ONRDINHQRIKCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl}amino)acetamide
• IUPAC Traditional name: 2-({2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxo-1,2,4-triazin-5-yl}amino)acetamide

Database IDs

• PubChem SID: 164248170
• PubChem CID: 403972

CALCULATED PROPERTIES

• Acid pKa: 12.519474
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -3.8256521
• LogD (pH = 7.4): -3.8256342
• Log P: -3.8256307
• Molar Refractivity: 65.2788 cm^3
• Polarizability: 25.668682 Å^3
• Polar Surface Area: 170.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds