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Molecule
Famciclovir
CAS: 104227-87-4 · C14H19N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104227-87-4
- Molecular Formula
- C14H19N5O4
- Molecular Mass
- 321.34 g/mol
Identifiers
CAS Registry Number
104227-87-4
SMILES
CC(=O)OCC(CCn1cnc2c[nH]c(=N)nc21)COC(C)=O
InChI Key
GGXKWVWZWMLJEH-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)
Names and Synonyms
- Famciclovir Common Name
- 1,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]-, 1,3-diacetate Synonym
- 1,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]-, diacetate (ester) Synonym
- Famciclovir Synonym
- BRL 42810 Synonym
- Famvir Synonym
- FCV Synonym
- 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-aminopurine Synonym
- 9-[4-Acetoxy-3-(acetoxymethyl)but-1-yl]-2-aminopurine Synonym
- Famcyclovir Synonym
- Famcivir Synonym
- Famtrex Synonym
- Fanxiluowei Synonym
- [2-(Acetyloxymethyl)-4-(2-aminopurin-9-yl)butyl] acetate Synonym
- 2-[(Acetyloxy)methyl]-4-(2-amino-9H-purin-9-yl)butyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.34 g/mol | CAS Common Chemistry |
| 321.33700000000016 g/mol | RDKit | |
| 321.337 g/mol | RDKit | |
| 322.345 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(COC(=O)C)CCN1C=NC=2C=NC(=NC21)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18) | CAS Common Chemistry |
| InChI Key | InChIKey=GGXKWVWZWMLJEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104 °C | CAS Common Chemistry |
| Name | Famciclovir | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.95000000000002 Ų | RDKit |
| 122.95 Ų | RDKit | |
| 113.32 Ų | chempirical lib | |
| LogP | 0.37136999999999987 | RDKit |
| 0.3714 | RDKit | |
| Molar Refractivity | 79.10640000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 321.143704088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 321.34 g/mol. Edit any field — others recompute live.
