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Name |
Cidofovir hydrate (1:2) |
EINECS | 814-987-8 |
CAS No. | 149394-66-1 | Density | 1.76g/cm3 |
PSA | 157.71000 | LogP | -1.08060 |
Solubility | N/A | Melting Point |
260ºC (dec) |
Formula | C8H14N3O6P. 2H2O | Boiling Point | 609.5ºC at 760mmHg |
Molecular Weight | 315.22 | Flash Point | 322.4ºC |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Phosphonicacid, [[(S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-,dihydrate (9CI);Phosphonic acid,[[2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-,dihydrate, (S)-;Cidofovir hydrate; |
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