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Adenosine, N-[(5-Bromo-2-Thienyl)Methyl]-
CAS: 1706525-09-8 | C15H16BrN5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1706525-09-8
Molecular Formula:
C15H16BrN5O4S
Molecular Mass:
442.30 g/mol
Names and Synonyms:
Adenosine, N-[(5-Bromo-2-Thienyl)Methyl]-
Adenosine, N-[(5-bromo-2-thienyl)methyl]-
Identifiers:
SMILES:
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Br)s4)ncnc32)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C15H16BrN5O4S/c16-9-2-1-7(26-9)3-17-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)8(4-22)25-15/h1-2,5-6,8,11-12,15,22-24H,3-4H2,(H,17,18,19)/t8-,11-,12-,15-/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 | 442.30 g/mol | CAS Common Chemistry |
| 442.2950000000001 g/mol | RDKit | |
| 441.010637092 g/mol | RDKit | |
| Canonical SMILES | BrC=1SC(=CC1)CNC2=NC=NC3=C2N=CN3C4OC(CO)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C15H16BrN5O4S/c16-9-2-1-7(26-9)3-17-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)8(4-22)25-15/h1-2,5-6,8,11-12,15,22-24H,3-4H2,(H,17,18,19)/t8-,11-,12-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NMCXSKQZGXWJCZ-PMXXHBEXSA-N | CAS Common Chemistry |
| Name | Adenosine, N-[(5-bromo-2-thienyl)methyl]- | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.55000000000001 Ų | RDKit |
| LogP | 0.8738999999999997 | RDKit |
| Molar Refractivity | 97.67810000000001 | RDKit |
