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Molecule
Penciclovir
CAS: 39809-25-1 · C10H15N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39809-25-1
- Molecular Formula
- C10H15N5O3
- Molecular Mass
- 253.26 g/mol
Identifiers
CAS Registry Number
39809-25-1
SMILES
N=c1nc(O)c2ncn(CCC(CO)CO)c2[nH]1
InChI Key
JNTOCHDNEULJHD-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
Names and Synonyms
- Penciclovir Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]- Synonym
- 2-Amino-1,9-dihydro-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6H-purin-6-one Synonym
- BRL 39123 Synonym
- Penciclovir Synonym
- 9-[4-Hydroxy-3-(hydroxymethyl)butyl]guanine Synonym
- VSA 671 Synonym
- Denavir Synonym
- Penxiluowei Synonym
- 2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one Synonym
- 2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-6,9-dihydro-1H-purin-6-one Synonym
- 2-Amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3,9-dihydropurin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.26 g/mol | CAS Common Chemistry |
| 253.26199999999997 g/mol | RDKit | |
| 253.262 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2CCC(CO)CO | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) | CAS Common Chemistry |
| InChI Key | InChIKey=JNTOCHDNEULJHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-277 °C | CAS Common Chemistry |
| Name | Penciclovir | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.04 Ų | RDKit |
| 121.44 Ų | chempirical lib | |
| LogP | -1.0646300000000002 | RDKit |
| -1.0646 | RDKit | |
| Molar Refractivity | 61.67680000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 253.11748934 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 253.26 g/mol. Edit any field — others recompute live.
