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Molecule
5′-Guanylic Acid, 2′-Deoxy-, Sodium Salt (1:2)
CAS: 33430-61-4 · C10H14N5Na2O7P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33430-61-4
- Molecular Formula
- C10H14N5Na2O7P
- Molecular Mass
- 393.20 g/mol
Identifiers
CAS Registry Number
33430-61-4
SMILES
N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1.[Na].[Na]
InChI Key
ACQHIRQGBXPFOH-FVALZTRZSA-N
InChI
InChI=1S/C10H14N5O7P.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;/t4-,5+,6+;;/m0../s1
Names and Synonyms
- 5′-Guanylic Acid, 2′-Deoxy-, Sodium Salt (1:2) Systematic Name
- 5′-Guanylic acid, 2′-deoxy-, sodium salt (1:2) Synonym
- Guanosine, 2′-deoxy-, 5′-(dihydrogen phosphate), disodium salt Synonym
- 5′-Guanylic acid, 2′-deoxy-, disodium salt Synonym
- Deoxyguanosine 5′-monophosphate disodium salt Synonym
- Disodium deoxy-5′-guanylate Synonym
- Deoxyguanosine 5′-phosphate disodium salt Synonym
- 2′-Deoxyguanosine 5′-phosphate disodium salt Synonym
- 5′-DGMP disodium salt Synonym
- Disodium 5′-dGMP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.20 g/mol | CAS Common Chemistry |
| 393.20400000000006 g/mol | RDKit | |
| 393.204 g/mol | RDKit | |
| 395.22 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2C3OC(COP(=O)(O)O)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N5O7P.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20;;/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17);;/t4-,5+,6+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACQHIRQGBXPFOH-FVALZTRZSA-N | CAS Common Chemistry |
| Name | 5′-Guanylic acid, 2′-deoxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 186.79999999999995 Ų | RDKit |
| 186.8 Ų | RDKit | |
| 190.79 Ų | chempirical lib | |
| LogP | -2.0594299999999994 | RDKit |
| -2.0594 | RDKit | |
| Molar Refractivity | 83.4361 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 393.04262297799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 393.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N5Na2O7P.
