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Dasabuvir
CAS: 1132935-63-7 | C26H27N3O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1132935-63-7
Molecular Formula:
C26H27N3O5S
Molecular Mass:
493.59 g/mol
Names and Synonyms:
Dasabuvir
Methanesulfonamide, N-[6-[5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl]-2-naphthalenyl]-
N-[6-[5-(3,4-Dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-3-(1,1-dimethylethyl)-2-methoxyphenyl]-2-naphthalenyl]methanesulfonamide
N-[6-[3-tert-Butyl-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
Dasabuvir
ABT 333
Identifiers:
SMILES:
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(O)nc2=O)cc1C(C)(C)C
InChI:
InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
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 | 493.59 g/mol | CAS Common Chemistry |
| 493.58500000000026 g/mol | RDKit | |
| 493.167141964 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN(C(=O)N1)C=2C=C(C3=CC=C4C=C(C=CC4=C3)NS(=O)(=O)C)C(OC)=C(C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31) | CAS Common Chemistry |
| InChI Key | InChIKey=NBRBXGKOEOGLOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dasabuvir | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 110.52000000000001 Ų | RDKit |
| LogP | 4.435900000000003 | RDKit |
| Molar Refractivity | 138.15929999999992 | RDKit |
