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Acyclovir Sodium
CAS: 69657-51-8 | C8H11N5NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69657-51-8
Molecular Formula:
C8H11N5NaO3
Molecular Mass:
248.20 g/mol
Names and Synonyms:
Acyclovir Sodium
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-, sodium salt (1:1)
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-, monosodium salt
Acycloguanosine sodium
Sodium acyclovir
Acyclovir sodium
Acyclovir sodium salt
Identifiers:
SMILES:
N=c1nc(O)c2ncn(COCCO)c2[nH]1.[Na]
InChI:
InChI=1S/C8H11N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3,14H,1-2,4H2,(H3,9,11,12,15);
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 | 248.20 g/mol | CAS Common Chemistry |
| 248.19799999999998 g/mol | RDKit | |
| 248.07595849199998 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2COCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N5O3.Na/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14;/h3,14H,1-2,4H2,(H3,9,11,12,15); | CAS Common Chemistry |
| InChI Key | InChIKey=BVOILEATUWMBTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acyclovir sodium | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.03999999999999 Ų | RDKit |
| LogP | -1.4699300000000004 | RDKit |
| Molar Refractivity | 58.190000000000005 | RDKit |
