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Molecule
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
Identifiers
CAS Registry Number
1706525-09-8
SMILES
OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(Br)s4)ncnc32)[C@H](O)[C@@H]1O
InChI Key
NMCXSKQZGXWJCZ-PMXXHBEXSA-N
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
Names and Synonyms
- Adenosine, N-[(5-Bromo-2-Thienyl)Methyl]- Systematic Name
- Adenosine, N-[(5-bromo-2-thienyl)methyl]- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.30 g/mol | CAS Common Chemistry |
| 442.2950000000001 g/mol | RDKit | |
| 442.295 g/mol | RDKit | |
| 443.296 g/mol | chempirical lib | |
| 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 |
| 9 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 125.55000000000001 Ų | RDKit |
| 125.55 Ų | RDKit | |
| LogP | 0.8738999999999997 | RDKit |
| 0.8739 | RDKit | |
| Molar Refractivity | 97.67810000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 441.010637092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
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MW = 442.30 g/mol. Edit any field — others recompute live.
