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Molecule
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
Identifiers
CAS Registry Number
59277-89-3
SMILES
N=c1nc(O)c2ncn(COCCO)c2[nH]1
InChI Key
MKUXAQIIEYXACX-UHFFFAOYSA-N
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)
Names and Synonyms
- Acyclovir Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]- Synonym
- 2-Amino-1,9-dihydro-9-[(2-hydroxyethoxy)methyl]-6H-purin-6-one Synonym
- Acycloguanosine Synonym
- 9-(2-Hydroxyethoxymethyl)guanine Synonym
- Acyclovir Synonym
- Aciclovir Synonym
- Zovirax Synonym
- BW 248U Synonym
- ACV Synonym
- Gerpevir Synonym
- Herpevir Synonym
- Avirase Synonym
- Virorax Synonym
- Acicloftal Synonym
- Cargosil Synonym
- Vipral Synonym
- Poviral Synonym
- Zyclir Synonym
- Acyclo V Synonym
- Wellcome 248U Synonym
- NSC 645011 Synonym
- BioVir I Synonym
- BioVir II Synonym
- Virovir Synonym
- Novirus Synonym
- Lovir Synonym
- Rouz-Aciclovir Synonym
- Zirax Synonym
- Virless Synonym
- Virax Synonym
- Vicclox Synonym
- Acivir Synonym
- Axiluowei Synonym
- 2-Amino-9-[(2-hydroxyethoxy)methyl]-6,9-dihydro-3H-purin-6-one Synonym
- 2-Amino-9-(2-hydroxy-ethoxymethyl)-1,9-dihydro-purin-6-one Synonym
- 2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one Synonym
- 2-Amino-9-(2-hydroxy-ethoxymethyl)-3,9-dihydro-purin-6-one Synonym
- 2-Amino-9-[(2-hydroxyethoxy)methyl]-9H-purin-6-ol Synonym
- 2-Amino-9-(2-hydroxyethoxymethyl)-3H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.21 g/mol | CAS Common Chemistry |
| 225.20799999999997 g/mol | RDKit | |
| 225.208 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 |
| 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 | -1.0891300000000002 | RDKit |
| -1.0891 | RDKit | |
| -1.04 | chempirical lib | |
| Molar Refractivity | 52.43600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 225.086189212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 225.21 g/mol. Edit any field — others recompute live.
