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Valacyclovir
CAS: 124832-26-4 | C13H20N6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
124832-26-4
Molecular Formula:
C13H20N6O4
Molecular Mass:
324.34 g/mol
Names and Synonyms:
Valacyclovir
L-Valine, 2-[(2-amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]ethyl ester
L-Valine ester with 9-[(2-hydroxyethoxy)methyl]guanine
Valaciclovir
Valacyclovir
ValACV
256U87
L-VACV
Valcivir
2-[(2-Amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
2-[(2-Amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate
Identifiers:
SMILES:
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(O)nc(=N)[nH]c21
InChI:
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/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 | 324.34 g/mol | CAS Common Chemistry |
| 324.34099999999995 g/mol | RDKit | |
| 324.15460312000005 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2COCCOC(=O)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDOVUKNUBWVHOX-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | Valacyclovir | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 152.13000000000002 Ų | RDKit |
| LogP | -0.554929999999999 | RDKit |
| Molar Refractivity | 79.12260000000002 | RDKit |
