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1,1′-[2-[2-(2-Amino-6-Chloro-9H-Purin-9-Yl)Ethyl]-1,3-Propanediyl] Diacetate
CAS: 97845-60-8 | C14H18ClN5O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97845-60-8
Molecular Formula:
C14H18ClN5O4
Molecular Mass:
355.78 g/mol
Names and Synonyms:
1,1′-[2-[2-(2-Amino-6-Chloro-9H-Purin-9-Yl)Ethyl]-1,3-Propanediyl] Diacetate
1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diacetate
1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester)
1,1′-[2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate
9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine
2-Amino-6-chloro-9-(4-acetoxy-3-acetoxymethylbutyl)purine
[2-(Acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate
Identifiers:
SMILES:
CC(=O)OCC(CCn1cnc2c(Cl)[nH]c(=N)nc21)COC(C)=O
InChI:
InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19)
Key Properties
Melting Point
132-134 °C @ Solvent: Isopropanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.78 g/mol | CAS Common Chemistry |
| 355.7820000000002 g/mol | RDKit | |
| 355.10473173599996 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(COC(=O)C)CCN1C=NC=2C(Cl)=NC(=NC21)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18ClN5O4/c1-8(21)23-5-10(6-24-9(2)22)3-4-20-7-17-11-12(15)18-14(16)19-13(11)20/h7,10H,3-6H2,1-2H3,(H2,16,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KXPSHSVVYGZKAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-134 °C @ Solvent: Isopropanol | CAS Common Chemistry |
| Name | 1,1′-[2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.95000000000002 Ų | RDKit |
| LogP | 1.0247699999999997 | RDKit |
| Molar Refractivity | 84.11640000000001 | RDKit |
