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Molecule
Abacavir Sulfate
CAS: 188062-50-2 · C14H20N6O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 188062-50-2
- Molecular Formula
- C14H20N6O5S
- Molecular Mass
- 384.42 g/mol
Identifiers
CAS Registry Number
188062-50-2
SMILES
N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(NC2CC2)[nH]1.O=S(=O)(O)O
InChI Key
MBFKCGGQTYQTLR-SCYNACPDSA-N
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
Names and Synonyms
- Abacavir Sulfate Common Name
- 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, sulfate (2:1) Synonym
- 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S-cis)-, sulfate (2:1) (salt) Synonym
- 2-Cyclopentene-1-methanol, 4-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-, (1S,4R)-, sulfate (2:1) (salt) Synonym
- 1592U89 sulfate Synonym
- Abacavir sulfate Synonym
- DRG 0257 Synonym
- ABC sulfate Synonym
- Abamune Synonym
- Abavir Synonym
- Ziagen Synonym
- Abacavir hemisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.42 g/mol | CAS Common Chemistry |
| 384.4180000000001 g/mol | RDKit | |
| 384.418 g/mol | RDKit | |
| 384.411 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.20999999999998 Ų | RDKit |
| 177.21 Ų | RDKit | |
| 190.59 Ų | chempirical lib | |
| LogP | 0.26986999999999933 | RDKit |
| 0.2699 | RDKit | |
| Molar Refractivity | 91.92530000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 384.12158873999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 384.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N6O5S.
