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Molecule
N-[9-[[2-(Acetyloxy)-1-[(Acetyloxy)Methyl]Ethoxy]Methyl]-6,9-Dihydro-6-Oxo-1H-Purin-2-Yl]Acetamide
CAS: 86357-14-4 · C15H19N5O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86357-14-4
- Molecular Formula
- C15H19N5O7
- Molecular Mass
- 381.35 g/mol
Identifiers
CAS Registry Number
86357-14-4
SMILES
CC(=O)OCC(COC(C)=O)OCn1cnc2c(O)nc(N=C(C)O)nc21
InChI Key
PEZKHGVZZSQDPY-UHFFFAOYSA-N
InChI
InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24)
Names and Synonyms
- N-[9-[[2-(Acetyloxy)-1-[(Acetyloxy)Methyl]Ethoxy]Methyl]-6,9-Dihydro-6-Oxo-1H-Purin-2-Yl]Acetamide Systematic Name
- Acetamide, N-[9-[[2-(acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]- Synonym
- N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide Synonym
- 2-((2-Acetamido-6-hydroxy-9H-purin-9-yl)methoxy)propane-1,3-diyl diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.35 g/mol | CAS Common Chemistry |
| 381.3450000000001 g/mol | RDKit | |
| 381.345 g/mol | RDKit | |
| 382.353 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC(=O)C)NC2=C1N=CN2COC(COC(=O)C)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H19N5O7/c1-8(21)17-15-18-13-12(14(24)19-15)16-6-20(13)7-27-11(4-25-9(2)22)5-26-10(3)23/h6,11H,4-5,7H2,1-3H3,(H2,17,18,19,21,24) | CAS Common Chemistry |
| InChI Key | InChIKey=PEZKHGVZZSQDPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[9-[[2-(Acetyloxy)-1-[(acetyloxy)methyl]ethoxy]methyl]-6,9-dihydro-6-oxo-1H-purin-2-yl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 158.25 Ų | RDKit |
| 163.73 Ų | chempirical lib | |
| LogP | 0.6086999999999991 | RDKit |
| 0.6087 | RDKit | |
| Molar Refractivity | 90.52460000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| Exact Mass | 381.1284479480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 381.35 g/mol. Edit any field — others recompute live.
