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
ChemSpider
151059
ChEMBL
CHEMBL3989482
Predicted Properties
PropertyValueSource
Water Solubility3.82 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.7Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.89Chemaxon
pKa (Strongest Basic)-0.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area158.7 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity89.71 m3·mol-1Chemaxon
Polarizability28.07 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon