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Ganciclovir
CAS: 82410-32-0 | C9H13N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82410-32-0
Molecular Formula:
C9H13N5O4
Molecular Mass:
255.23 g/mol
Names and Synonyms:
Ganciclovir
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-
2-Amino-1,9-dihydro-9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-purin-6-one
Biolf 62
9-(1,3-Dihydroxy-2-propoxymethyl)guanine
BW 759
2′-Nor-2′-deoxyguanosine
BW 759U
BW-B 759U
DHPG
2′-NDG
Hydroxyacyclovir
Ganciclovir
HHEMG
Gancyclovir
Vitrasert
RS 21592
Ganquard
Natclovir
Denosine
Ganguard
Nataclovir
Gengxiluowei
2-Amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-3H-purin-6-one
2-Amino-9-(2-hydroxy-1-hydroxymethyl-ethoxymethyl)-1,9-dihydro-purin-6-one
2-Amino-9-[[(1,3-dihydroxypropan-2-yl)oxy]methyl]-6,9-dihydro-3H-purin-6-one
Vitrasert Implant
Identifiers:
SMILES:
N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1
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)
Key Properties
Melting Point
250 °C (decomp)
CAS Common Chemistry
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 | 255.23 g/mol | CAS Common Chemistry |
| 255.23399999999998 g/mol | RDKit | |
| 255.096753896 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 |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| LogP | -1.7282300000000002 | RDKit |
| Molar Refractivity | 58.44280000000001 | RDKit |
