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Acyclovir
CAS: 59277-89-3 | C8H11N5O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
59277-89-3
Molecular Formula:
C8H11N5O3
Molecular Mass:
225.21 g/mol
Names and Synonyms:
Acyclovir
6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-
2-Amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one
Acycloguanosine
9-(2-Hydroxyethoxymethyl)guanine
Acyclovir
Aciclovir
Zovirax
BW 248U
ACV
Gerpevir
Herpevir
Avirase
Virorax
Acicloftal
Cargosil
Vipral
Poviral
Zyclir
Acyclo V
Wellcome 248U
NSC 645011
BioVir I
BioVir II
Virovir
Novirus
Lovir
Rouz-Aciclovir
Zirax
Virless
Virax
Vicclox
Acivir
Axiluowei
2-Amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one
2-Amino-9-(2-hydroxy-ethoxymethyl)-1,9-dihydro-purin-6-one
2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one
2-Amino-9-(2-hydroxy-ethoxymethyl)-3,9-dihydro-purin-6-one
2-Amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-ol
2-Amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one
Identifiers:
SMILES:
N=c1nc(O)c2ncn(COCCO)c2[nH]1
InChI:
InChI=1S/C8H11N5O3/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)
Key Properties
Melting Point
256.5-257 °C
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 | 225.21 g/mol | CAS Common Chemistry |
| 225.20799999999997 g/mol | RDKit | |
| 225.086189212 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2COCCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N5O3/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=MKUXAQIIEYXACX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256.5-257 °C | CAS Common Chemistry |
| Name | Acyclovir | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | -1.0891300000000002 | RDKit |
| Molar Refractivity | 52.43600000000001 | RDKit |
