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Phosphonic Acid, P-[[(1S)-2-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-1-(Hydroxymethyl)Ethoxy]Methyl]-, Hydrate (1:2)
CAS: 149394-66-1 | C8H18N3O8P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
149394-66-1
Molecular Formula:
C8H18N3O8P
Molecular Mass:
315.22 g/mol
Names and Synonyms:
Phosphonic Acid, P-[[(1S)-2-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-1-(Hydroxymethyl)Ethoxy]Methyl]-, Hydrate (1:2)
Phosphonic acid, P-[[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, hydrate (1:2)
Phosphonic acid, [[2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, dihydrate, (S)-
Phosphonic acid, [[(S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, dihydrate
Cidofovir hydrate
Identifiers:
SMILES:
N=c1ccn(C[C@@H](CO)OCP(=O)(O)O)c(O)n1.O.O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.22 g/mol | CAS Common Chemistry |
| 315.21900000000005 g/mol | RDKit | |
| 315.083151166 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1CC(OCP(=O)(O)O)CO.O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=FPKARFMSZDBYQF-ILKKLZGPSA-N | CAS Common Chemistry |
| Name | Phosphonic acid, P-[[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, hydrate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 211.89 Ų | RDKit |
| LogP | -3.06853 | RDKit |
| Molar Refractivity | 65.84400000000002 | RDKit |
