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Abacavir Sulfate
CAS: 188062-50-2 | C14H20N6O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
188062-50-2
Molecular Formula:
C14H20N6O5S
Molecular Mass:
384.42 g/mol
Names and Synonyms:
Abacavir Sulfate
2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, sulfate (2:1)
2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S-cis)-, sulfate (2:1) (salt)
2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, sulfate (2:1) (salt)
1592U89 sulfate
Abacavir sulfate
DRG 0257
ABC sulfate
Abamune
Abavir
Ziagen
Abacavir hemisulfate
Identifiers:
SMILES:
N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH]1.O=S(=O)(O)O
InChI:
InChI=1S/C14H18N6O.H2O4S/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;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/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 | 384.42 g/mol | CAS Common Chemistry |
| 384.4180000000001 g/mol | RDKit | |
| 384.12158873999994 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.OCC1C=CC(N2C=NC=3C(=NC(=NC32)N)NC4CC4)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N6O.H2O4S/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;1-5(2,3)4/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19);(H2,1,2,3,4)/t8-,10+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MBFKCGGQTYQTLR-SCYNACPDSA-N | CAS Common Chemistry |
| Name | Abacavir sulfate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.20999999999998 Ų | RDKit |
| LogP | 0.26986999999999933 | RDKit |
| Molar Refractivity | 91.92530000000004 | RDKit |
