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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
Names and Synonyms:
Abacavir
2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-
2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S-cis)-
(1S,4R)-4-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2-cyclopentene-1-methanol
Abacavir
1592U89
ABC
(-)-Abacavir
Identifiers:
SMILES:
N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH]1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 286.34 g/mol | CAS Common Chemistry |
| 286.33900000000006 g/mol | RDKit | |
| 286.154209196 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 102.61000000000001 Ų | RDKit |
| LogP | 0.9226699999999997 | RDKit |
| Molar Refractivity | 77.74790000000002 | RDKit |
