1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium; triiodan-2-uide

• ChemBase ID: 109214
• Molecular Formular: C8H11I3N4O2
• Molecular Mass: 575.91195
• Monoisotopic Mass: 575.80161961
• SMILES: I[I-]I.[nH+]1cn(C)c2c1n(C)c(=O)n(C)c2=O
• Canonical SMILES: Cn1c(=O)n(C)c2c(c1=O)n(C)c[nH+]2.I[I-]I
• InChI: InChI=1S/C8H10N4O2.I3/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-3-2/h4H,1-3H3;/q;-1/p+1
• InChIKey: SVDNZUIMOSTKAO-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium; triiodan-2-uide
• IUPAC Traditional name: 1,3,7-trimethyl-2,6-dioxopurin-9-ium; triiodan-2-uide
• Synonyms: CAFFEINE TRIIODIDE

Database IDs

• CAS Number: 5968-71-8
• PubChem SID: 162095027
• PubChem CID: 25147443

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5456457
• LogD (pH = 7.4): -0.5456456
• Log P: -0.5456456
• Molar Refractivity: 48.8175 cm^3
• Polarizability: 18.108072 Å^3
• Polar Surface Area: 59.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210244

MP Biomedicals Rare Chemical collection