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Lomeguatrib
CAS: 192441-08-0 | C10H8BrN5OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
192441-08-0
Molecular Formula:
C10H8BrN5OS
Molecular Mass:
326.18 g/mol
Names and Synonyms:
Lomeguatrib
9H-Purin-2-amine, 6-[(4-bromo-2-thienyl)methoxy]-
1H-Purin-2-amine, 6-[(4-bromo-2-thienyl)methoxy]-
6-[(4-Bromo-2-thienyl)methoxy]-9H-purin-2-amine
Lomeguatrib
2-Amino-6-(4-bromothiophen-2-ylmethoxy)-9H-purine
PaTrin 2
Identifiers:
SMILES:
N=c1nc(OCc2cc(Br)cs2)c2nc[nH]c2[nH]1
InChI:
InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
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 | 326.18 g/mol | CAS Common Chemistry |
| 326.17900000000003 g/mol | RDKit | |
| 324.96329297600005 g/mol | RDKit | |
| Canonical SMILES | BrC1=CSC(=C1)COC2=NC(=NC=3N=CNC32)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=JUJPKFNFCWJBCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lomeguatrib | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.44 Ų | RDKit |
| LogP | 2.1684699999999997 | RDKit |
| Molar Refractivity | 70.4451 | RDKit |
