Isatoribine monohydrateProduct ingredient for Isatoribine
- Name
- Isatoribine monohydrate
- Drug Entry
- Isatoribine
Isatoribine is a selective agonist of TLR7.
- Accession Number
- DBSALT001812
- Structure
- Synonyms
- Isatoribine hydrate
- UNII
- 85141ONN7O
- CAS Number
- 198832-38-1
- Weight
- Average: 334.3
Monoisotopic: 334.058319981 - Chemical Formula
- C10H14N4O7S
- InChI Key
- BZWQQOVSUSJJJO-QAGDRQIHSA-N
- InChI
- InChI=1S/C10H12N4O6S.H2O/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8;/h2-4,8,15-17H,1H2,(H3,11,12,13,18);1H2/t2-,3-,4-,8-;/m1./s1
- IUPAC Name
- 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-hydroxy-5-imino-2H,3H,4H,5H-[1,3]thiazolo[4,5-d]pyrimidin-2-one hydrate
- SMILES
- O.[H][C@]1(CO)O[C@@]([H])(N2C(=O)SC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O
- External Links
- ChemSpider
- 151059
- ChEMBL
- CHEMBL3989482
- Predicted Properties
Property Value Source Water Solubility 3.82 mg/mL ALOGPS logP -1.8 ALOGPS logP -1.7 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 4.89 Chemaxon pKa (Strongest Basic) -0.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 158.7 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 89.71 m3·mol-1 Chemaxon Polarizability 28.07 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon