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Molecule
9-[[2-(Acetyloxy)-1-(Hydroxymethyl)Ethoxy]Methyl]-2-Amino-1,9-Dihydro-6H-Purin-6-One
CAS: 88110-89-8 · C11H15N5O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88110-89-8
- Molecular Formula
- C11H15N5O5
- Molecular Mass
- 297.27 g/mol
Identifiers
CAS Registry Number
88110-89-8
SMILES
CC(=O)OCC(CO)OCn1cnc2c(O)nc(=N)[nH]c21
InChI Key
YKLKCCHLLFMWQE-UHFFFAOYSA-N
InChI
InChI=1S/C11H15N5O5/c1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19)
Names and Synonyms
- 9-[[2-(Acetyloxy)-1-(Hydroxymethyl)Ethoxy]Methyl]-2-Amino-1,9-Dihydro-6H-Purin-6-One Systematic Name
- 6H-Purin-6-one, 9-[[2-(acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro- Synonym
- 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one Synonym
- 2-[(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)methoxy]-3-acetoxy-1-propanol Synonym
- 3-Hydroxy-2-((2-imino-6-oxo-2,3-dihydro-1H-purin-9(6H)-yl)methoxy)propyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.27 g/mol | CAS Common Chemistry |
| 297.27099999999996 g/mol | RDKit | |
| 297.271 g/mol | RDKit | |
| 298.279 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2COC(CO)COC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N5O5/c1-6(18)20-3-7(2-17)21-5-16-4-13-8-9(16)14-11(12)15-10(8)19/h4,7,17H,2-3,5H2,1H3,(H3,12,14,15,19) | CAS Common Chemistry |
| InChI Key | InChIKey=YKLKCCHLLFMWQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 146.34 Ų | RDKit |
| 136.71 Ų | chempirical lib | |
| LogP | -1.1574300000000006 | RDKit |
| -1.1574 | RDKit | |
| Molar Refractivity | 67.99000000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| Exact Mass | 297.10731858 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 297.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15N5O5.
