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Molecule
Deoxyguanosine
CAS: 961-07-9 · C10H13N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 961-07-9
- Molecular Formula
- C10H13N5O4
- Molecular Mass
- 267.25 g/mol
Identifiers
CAS Registry Number
961-07-9
SMILES
N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1
InChI Key
YKBGVTZYEHREMT-KVQBGUIXSA-N
InChI
InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
Names and Synonyms
- Deoxyguanosine Common Name
- Guanosine, 2′-deoxy- Synonym
- 2′-Deoxyguanosine Synonym
- Deoxyguanosine Synonym
- Guanine, 9-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- Guanine deoxyriboside Synonym
- NSC 22837 Synonym
- 9-(2-Deoxy-β-D-erythro-pentofuranosyl)guanine Synonym
- 212: PN: WO2012148497 TABLE: 6 claimed sequence Synonym
- 13: PN: CN104513856 PAGE: 2 claimed sequence Synonym
- 2′-Deoxyguanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.25 g/mol | CAS Common Chemistry |
| 267.24499999999995 g/mol | RDKit | |
| 267.245 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deoxyguanosine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | Deoxyguanosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| 130.67 Ų | chempirical lib | |
| LogP | -1.4148300000000003 | RDKit |
| -1.4148 | RDKit | |
| Molar Refractivity | 61.017800000000015 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 267.096753896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 267.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N5O4.
