The Isatoribine hydrate, with the cas registry number 198832-38-1, has the systematic name of 5-amino-3-(beta-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione hydrate (1:1). And the molecular formula of the chemical is C₁₀H₁₂N₄O₆S^.H₂O.

The characteristics of this chemical are as followings: (1)ACD/LogP: -1.69; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.69; (4)ACD/LogD (pH 7.4): -1.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.87; (8)ACD/KOC (pH 7.4): 2.87; (9)#H bond acceptors: 10; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 118.44 Å²; (13)Flash Point: 332.5 °C; (14)Enthalpy of Vaporization: 106.25 kJ/mol; (15)Boiling Point: 626.2 °C at 760 mmHg; (16)Vapour Pressure: 2.64E-18 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C3\N=C(/N/C1=C3/SC(=O)N1[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)N.O
(2)InChI: InChI=1/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
(3)InChIKey: BZWQQOVSUSJJJO-QAGDRQIHBD