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Benzoic Acid, 2-Hydroxy-, Compd. With 4-Amino-1-[(2R,5S)-2-(Hydroxymethyl)-1,3-Oxathiolan-5-Yl]-2(1H)-Pyrimidinone (1:1)
CAS: 173522-96-8 | C15H17N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173522-96-8
Molecular Formula:
C15H17N3O6S
Molecular Mass:
367.38 g/mol
Names and Synonyms:
Benzoic Acid, 2-Hydroxy-, Compd. With 4-Amino-1-[(2R,5S)-2-(Hydroxymethyl)-1,3-Oxathiolan-5-Yl]-2(1H)-Pyrimidinone (1:1)
Benzoic acid, 2-hydroxy-, compd. with 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone (1:1)
Benzoic acid, 2-hydroxy-, compd. with (2R-cis)-4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone (1:1)
2(1H)-Pyrimidinone, 4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-cis)-, mono(2-hydroxybenzoate) (salt)
Lamivudine salicylate
Identifiers:
SMILES:
N=c1ccn([C@@H]2CS[C@H](CO)O2)c(O)n1.O=C(O)c1ccccc1O
InChI:
InChI=1S/C8H11N3O3S.C7H6O3/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;8-6-4-2-1-3-5(6)7(9)10/h1-2,6-7,12H,3-4H2,(H2,9,10,13);1-4,8H,(H,9,10)/t6-,7+;/m0./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 | 367.38 g/mol | CAS Common Chemistry |
| 367.3830000000001 g/mol | RDKit | |
| 367.083806264 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1O.O=C1N=C(N)C=CN1C2OC(SC2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S.C7H6O3/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6;8-6-4-2-1-3-5(6)7(9)10/h1-2,6-7,12H,3-4H2,(H2,9,10,13);1-4,8H,(H,9,10)/t6-,7+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFZSGYKUKMIFHP-UOERWJHTSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 2-hydroxy-, compd. with 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 148.89 Ų | RDKit |
| LogP | 0.7389699999999999 | RDKit |
| Molar Refractivity | 88.26640000000002 | RDKit |
