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Molecule
Acyclovir Sodium
CAS: 69657-51-8 · C8H11N5NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69657-51-8
- Molecular Formula
- C8H11N5NaO3
- Molecular Mass
- 248.20 g/mol
Identifiers
CAS Registry Number
69657-51-8
SMILES
N=c1nc(O)c2ncn(COCCO)c2[nH]1.[Na]
InChI Key
BVOILEATUWMBTI-UHFFFAOYSA-N
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);
Names and Synonyms
- Acyclovir Sodium Common Name
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-, sodium salt (1:1) Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-, monosodium salt Synonym
- Acycloguanosine sodium Synonym
- Sodium acyclovir Synonym
- Acyclovir sodium Synonym
- Acyclovir sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.20 g/mol | CAS Common Chemistry |
| 248.19799999999998 g/mol | RDKit | |
| 248.198 g/mol | RDKit | |
| 249.206 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.03999999999999 Ų | RDKit |
| 120.04 Ų | RDKit | |
| 110.44 Ų | chempirical lib | |
| LogP | -1.4699300000000004 | RDKit |
| -1.4699 | RDKit | |
| Molar Refractivity | 58.190000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 248.07595849199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 248.20 g/mol. Edit any field — others recompute live.
