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Molecule
Ganciclovir Sodium
CAS: 107910-75-8 · C9H13N5NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 107910-75-8
- Molecular Formula
- C9H13N5NaO4
- Molecular Mass
- 278.22 g/mol
Identifiers
CAS Registry Number
107910-75-8
SMILES
N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1.[Na]
InChI Key
CYNKKJBOBVXOGX-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N5O4.Na/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17);
Names and Synonyms
- Ganciclovir Sodium Common Name
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-, sodium salt (1:1) Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-, monosodium salt Synonym
- Cytovene Synonym
- RS 21592 sodium Synonym
- Ganciclovir sodium Synonym
- Cymevene Synonym
- Cytovene IV Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.22 g/mol | CAS Common Chemistry |
| 278.224 g/mol | RDKit | |
| 279.232 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2COC(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N5O4.Na/c10-9-12-7-6(8(17)13-9)11-3-14(7)4-18-5(1-15)2-16;/h3,5,15-16H,1-2,4H2,(H3,10,12,13,17); | CAS Common Chemistry |
| InChI Key | InChIKey=CYNKKJBOBVXOGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ganciclovir sodium | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| 130.67 Ų | chempirical lib | |
| LogP | -2.1090299999999993 | RDKit |
| -2.109 | RDKit | |
| Molar Refractivity | 64.19680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 278.086523176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 278.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N5NaO4.
