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Molecule
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
Identifiers
CAS Registry Number
97845-60-8
SMILES
CC(=O)OCC(CCn1cnc2c(Cl)[nH]c(=N)nc21)COC(C)=O
InChI Key
KXPSHSVVYGZKAV-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,1′-[2-[2-(2-Amino-6-Chloro-9H-Purin-9-Yl)Ethyl]-1,3-Propanediyl] Diacetate Systematic Name
- 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-diacetate Synonym
- 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, diacetate (ester) Synonym
- 1,1′-[2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-1,3-propanediyl] diacetate Synonym
- 9-[4-Acetoxy-3-(acetoxymethyl)butyl]-2-amino-6-chloropurine Synonym
- 2-Amino-6-chloro-9-(4-acetoxy-3-acetoxymethylbutyl)purine Synonym
- [2-(Acetyloxymethyl)-4-(2-amino-6-chloropurin-9-yl)butyl] acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.78 g/mol | CAS Common Chemistry |
| 355.7820000000002 g/mol | RDKit | |
| 355.782 g/mol | RDKit | |
| 356.787 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.95000000000002 Ų | RDKit |
| 122.95 Ų | RDKit | |
| 113.32 Ų | chempirical lib | |
| LogP | 1.0247699999999997 | RDKit |
| 1.0248 | RDKit | |
| Molar Refractivity | 84.11640000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 355.10473173599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 355.78 g/mol. Edit any field — others recompute live.
