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Molecule
8-Bromoguanosine
CAS: 4016-63-1 · C10H12BrN5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4016-63-1
- Molecular Formula
- C10H12BrN5O5
- Molecular Mass
- 362.14 g/mol
Identifiers
CAS Registry Number
4016-63-1
SMILES
N=c1nc(O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
InChI Key
ASUCSHXLTWZYBA-UMMCILCDSA-N
InChI
InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1
Names and Synonyms
- 8-Bromoguanosine Synonym
- Guanosine, 8-bromo- Synonym
- 8-Bromoguanosine Synonym
- NSC 174257 Synonym
- NSC 79211 Synonym
- Chembridge 5141604 Synonym
- 2-Amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one Synonym
- 2-Amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6,9-dihydro-1H-purin-6-one Synonym
- 2-Amino-8-bromo-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.14 g/mol | CAS Common Chemistry |
| 362.14000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=C(Br)N2C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ASUCSHXLTWZYBA-UMMCILCDSA-N | CAS Common Chemistry |
| Melting Point | >180 °C (decomp) | CAS Common Chemistry |
| Name | 8-Bromoguanosine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 160.5 Ų | RDKit |
| 150.9 Ų | chempirical lib | |
| LogP | -1.6815300000000004 | RDKit |
| -1.6815 | RDKit | |
| Molar Refractivity | 70.1076 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 361.002180584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 362.14 g/mol. Edit any field — others recompute live.
