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Valganciclovir
CAS: 175865-60-8 | C14H22N6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175865-60-8
Molecular Formula:
C14H22N6O5
Molecular Mass:
354.37 g/mol
Names and Synonyms:
Valganciclovir
L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-hydroxypropyl ester
Valganciclovir
Valcept
Rovalcyte
Identifiers:
SMILES:
CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(O)nc(=N)[nH]c21
InChI:
InChI=1S/C14H22N6O5/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)/t8?,9-/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 | 354.37 g/mol | CAS Common Chemistry |
| 354.367 g/mol | RDKit | |
| 354.1651678040001 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2COC(CO)COC(=O)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H22N6O5/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)/t8?,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WPVFJKSGQUFQAP-GKAPJAKFSA-N | CAS Common Chemistry |
| Name | Valganciclovir | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 172.36 Ų | RDKit |
| LogP | -1.1940299999999988 | RDKit |
| Molar Refractivity | 85.12940000000002 | RDKit |
