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Molecule
Cidofovir
CAS: 113852-37-2 · C8H14N3O6P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113852-37-2
- Molecular Formula
- C8H14N3O6P
- Molecular Mass
- 279.19 g/mol
Identifiers
CAS Registry Number
113852-37-2
SMILES
N=c1ccn(C[C@@H](CO)OCP(=O)(O)O)c(O)n1
InChI Key
VWFCHDSQECPREK-LURJTMIESA-N
InChI
InChI=1S/C8H14N3O6P/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)/t6-/m0/s1
Names and Synonyms
- Cidofovir Synonym
- Phosphonic acid, P-[[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]- Synonym
- Phosphonic acid, [[2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]-, (S)- Synonym
- Phosphonic acid, [[(1S)-2-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]- Synonym
- P-[[(1S)-2-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-1-(hydroxymethyl)ethoxy]methyl]phosphonic acid Synonym
- (S)-HPMPC Synonym
- HPMPC Synonym
- 1-(S)-(3-Hydroxy-2-phosphonylmethoxypropyl)cytosine Synonym
- 1-[(S)-3-Hydroxy-2-(phosphonomethoxy)propyl]cytosine Synonym
- (S)-1-(3-hydroxy-2-phosphonomethoxypropyl)cytosine Synonym
- GS 0504 Synonym
- Cidofovir Synonym
- Vistide Synonym
- Cidovir Synonym
- Cidofovir monophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.19 g/mol | CAS Common Chemistry |
| 279.18899999999996 g/mol | RDKit | |
| 279.189 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1CC(OCP(=O)(O)O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H14N3O6P/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)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWFCHDSQECPREK-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | Cidofovir | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 148.89 Ų | RDKit |
| 157.17 Ų | chempirical lib | |
| LogP | -1.4191300000000002 | RDKit |
| -1.4191 | RDKit | |
| Molar Refractivity | 58.61640000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 279.06202179800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 279.19 g/mol. Edit any field — others recompute live.
