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Molecule
1,3-Dimethyl 2-[2-(2-Amino-6-Chloro-9H-Purin-9-Yl)Ethyl]Propanedioate
CAS: 172529-93-0 · C12H14ClN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 172529-93-0
- Molecular Formula
- C12H14ClN5O4
- Molecular Mass
- 327.73 g/mol
Identifiers
CAS Registry Number
172529-93-0
SMILES
COC(=O)C(CCn1cnc2c(Cl)[nH]c(=N)nc21)C(=O)OC
InChI Key
SALNWJHEVGXTER-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)
Names and Synonyms
- 1,3-Dimethyl 2-[2-(2-Amino-6-Chloro-9H-Purin-9-Yl)Ethyl]Propanedioate Synonym
- Propanedioic acid, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, 1,3-dimethyl ester Synonym
- Propanedioic acid, [2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-, dimethyl ester Synonym
- 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate Synonym
- Dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]malonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.73 g/mol | CAS Common Chemistry |
| 327.7280000000001 g/mol | RDKit | |
| 327.728 g/mol | RDKit | |
| 328.733 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C(C(=O)OC)CCN1C=NC=2C(Cl)=NC(=NC21)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SALNWJHEVGXTER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140.6-142.9 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.95 Ų | RDKit |
| 113.32 Ų | chempirical lib | |
| LogP | 0.24456999999999962 | RDKit |
| 0.2446 | RDKit | |
| Molar Refractivity | 74.8824 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| Exact Mass | 327.0734316079999 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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140
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20
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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 = 327.73 g/mol. Edit any field — others recompute live.
