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Molecule
Ganciclovir
CAS: 82410-32-0 · C9H13N5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82410-32-0
- Molecular Formula
- C9H13N5O4
- Molecular Mass
- 255.23 g/mol
Identifiers
CAS Registry Number
82410-32-0
SMILES
N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1
InChI Key
IRSCQMHQWWYFCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N5O4/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 Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]- Synonym
- 2-Amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-purin-6-one Synonym
- Biolf 62 Synonym
- 9-(1,3-Dihydroxy-2-propoxymethyl)guanine Synonym
- BW 759 Synonym
- 2′-Nor-2′-deoxyguanosine Synonym
- BW 759U Synonym
- BW-B 759U Synonym
- DHPG Synonym
- 2′-NDG Synonym
- Hydroxyacyclovir Synonym
- Ganciclovir Synonym
- HHEMG Synonym
- Gancyclovir Synonym
- Vitrasert Synonym
- RS 21592 Synonym
- Ganquard Synonym
- Natclovir Synonym
- Denosine Synonym
- Ganguard Synonym
- Nataclovir Synonym
- Gengxiluowei Synonym
- 2-Amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one Synonym
- 2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one Synonym
- 2-Amino-9-[[(1,3-dihydroxypropan-2-yl)oxy]methyl]-6,9-dihydro-3H-purin-6-one Synonym
- Vitrasert Implant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.23 g/mol | CAS Common Chemistry |
| 255.23399999999998 g/mol | RDKit | |
| 255.234 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2COC(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N5O4/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=IRSCQMHQWWYFCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C (decomp) | CAS Common Chemistry |
| Name | Ganciclovir | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | -1.7282300000000002 | RDKit |
| -1.7282 | RDKit | |
| Molar Refractivity | 58.44280000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 255.096753896 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.
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MW = 255.23 g/mol. Edit any field — others recompute live.
