2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 103951
• Molecular Formular: C11H13IN4O4
• Molecular Mass: 392.14979
• Monoisotopic Mass: 391.99815292
• SMILES: Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O
• Canonical SMILES: OCC1OC(C(C1O)O)n1cc(c2c1ncnc2N)I
• InChI: InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)
• InChIKey: WHSIXKUPQCKWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-amino-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-{4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: ITU; 4-Amino-5-iodo-7-(β-D-ribo-furanosyl)pyrrolo[2,3-d]-pyrimidine; 7-Iodo-7-deazaadenosine; 5-IODOTUBERCIDIN

Database IDs

• CAS Number: 24386-93-4
• PubChem SID: 162091494
• PubChem CID: 1830

CALCULATED PROPERTIES

• Acid pKa: 12.455637
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.3955046
• LogD (pH = 7.4): -0.4073099
• Log P: -0.3495156
• Molar Refractivity: 78.7341 cm^3
• Polarizability: 30.722075 Å^3
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02153683

Purity: ≥98%
Adenosine kinase inhibitor.