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Molecule
Valganciclovir Hydrochloride
CAS: 175865-59-5 · C14H23ClN6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 175865-59-5
- Molecular Formula
- C14H23ClN6O5
- Molecular Mass
- 390.83 g/mol
Identifiers
CAS Registry Number
175865-59-5
SMILES
CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(O)nc(=N)[nH]c21.Cl
InChI Key
ZORWARFPXPVJLW-MTFPJWTKSA-N
InChI
InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1
Names and Synonyms
- Valganciclovir Hydrochloride Synonym
- L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl ester, hydrochloride (1:1) Synonym
- L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl ester, monohydrochloride Synonym
- RS 079070-194 Synonym
- Valganciclovir hydrochloride Synonym
- Ro 107-9070/194 Synonym
- Valcyte Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.83 g/mol | CAS Common Chemistry |
| 390.82800000000003 g/mol | RDKit | |
| 390.828 g/mol | RDKit | |
| 391.833 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(N)NC2=C1N=CN2COC(CO)COC(=O)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N6O5.ClH/c1-7(2)9(15)13(23)24-4-8(3-21)25-6-20-5-17-10-11(20)18-14(16)19-12(10)22;/h5,7-9,21H,3-4,6,15H2,1-2H3,(H3,16,18,19,22);1H/t8?,9-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZORWARFPXPVJLW-MTFPJWTKSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Valganciclovir hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 172.36 Ų | RDKit |
| 162.73 Ų | chempirical lib | |
| LogP | -0.7722299999999986 | RDKit |
| -0.7722 | RDKit | |
| Molar Refractivity | 92.37740000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| Exact Mass | 390.1418455160001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 390.83 g/mol. Edit any field — others recompute live.
