Phosphonic acid,P-[[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-,hydrate (1:2) (149394-66-1)

The Cidofovir hydrate (1:2), with its CAS registry number 149394-66-1, has the IUPAC name of [(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl] oxymethylphosphonic acid. dihydrate. And it has the systematic name of Phosphonic acid, ((2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy)methyl)-, dihydrate, (S)-.

The physical properties of this chemical are as below: (1)ACD/LogP: -3.37; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.65; (4)ACD/LogD (pH 7.4): -7.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 99.71  ; (13)Flash Point: 322.4 °C; (14)Enthalpy of Vaporization: 103.84 kJ/mol; (15)Boiling Point: 609.5 °C at 760 mmHg; (16)Vapour Pressure: 2.11E-17 mmHg at 25°C; (17)Exact Mass: 315.083151; (18)MonoIsotopic Mass: 315.083151; (19)Topological Polar Surface Area: 148; (20)Heavy Atom Count: 20; (21)Complexity: 417.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CN(C(=O)N=C1N)CC(CO)OCP(=O)(O)O.O.O
(2)Isomeric SMILES: C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)(O)O.O.O
(3)InChI: InChI=1S/C8H14N3O6P.2H2O/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;;/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);2*1H2/t6-;;/m0../s1
(4)InChIKey: FPKARFMSZDBYQF-ILKKLZGPSA-N