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Molecule
Abacavir
CAS: 136470-78-5 · C14H18N6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 136470-78-5
- Molecular Formula
- C14H18N6O
- Molecular Mass
- 286.34 g/mol
Identifiers
CAS Registry Number
136470-78-5
SMILES
N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH]1
InChI Key
MCGSCOLBFJQGHM-SCZZXKLOSA-N
InChI
InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1
Names and Synonyms
- Abacavir Common Name
- 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)- Synonym
- 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S-cis)- Synonym
- (1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol Synonym
- Abacavir Synonym
- 1592U89 Synonym
- ABC Synonym
- (-)-Abacavir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.34 g/mol | CAS Common Chemistry |
| 286.33900000000006 g/mol | RDKit | |
| 286.339 g/mol | RDKit | |
| Canonical SMILES | OCC1C=CC(N2C=NC=3C(=NC(=NC32)N)NC4CC4)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/t8-,10+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCGSCOLBFJQGHM-SCZZXKLOSA-N | CAS Common Chemistry |
| Name | Abacavir | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.61000000000001 Ų | RDKit |
| 102.61 Ų | RDKit | |
| LogP | 0.9226699999999997 | RDKit |
| 0.9227 | RDKit | |
| Molar Refractivity | 77.74790000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 286.154209196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 286.34 g/mol. Edit any field — others recompute live.
