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N2-Acetyl-9-(2-Acetoxyethoxymethyl)Guanine
CAS: 75128-73-3 | C12H15N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75128-73-3
Molecular Formula:
C12H15N5O5
Molecular Mass:
309.28 g/mol
Names and Synonyms:
N2-Acetyl-9-(2-Acetoxyethoxymethyl)Guanine
Acetamide, N-[9-[[2-(acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]-
N-[9-[[2-(Acetyloxy)ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide
9-[(2-Acetoxyethoxy)methyl]-N2-acetylguanine
N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine
N,O-Diacetylacyclovir
Identifiers:
SMILES:
CC(=O)OCCOCn1cnc2c(O)nc(N=C(C)O)nc21
InChI:
InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)
Key Properties
Melting Point
204 °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 | 309.28 g/mol | CAS Common Chemistry |
| 309.28200000000004 g/mol | RDKit | |
| 309.10731858 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(=O)C)NC2=C1N=CN2COCCOC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=VBHLKZHSCMQLTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | N2-Acetyl-9-(2-acetoxyethoxymethyl)guanine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 131.95 Ų | RDKit |
| LogP | 0.6769999999999997 | RDKit |
| Molar Refractivity | 74.97060000000002 | RDKit |
