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Molecule
Disodium Guanylate
CAS: 5550-12-9 · C10H14N5Na2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5550-12-9
- Molecular Formula
- C10H14N5Na2O8P
- Molecular Mass
- 409.20 g/mol
Identifiers
CAS Registry Number
5550-12-9
SMILES
N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1.[Na].[Na]
InChI Key
OSXDSXFEZDLGSO-LGVAUZIVSA-N
InChI
InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1
Names and Synonyms
- Disodium Guanylate Common Name
- 5′-Guanylic acid, sodium salt (1:2) Synonym
- 5′-Guanylic acid, disodium salt Synonym
- Disodium 5′-guanylate Synonym
- Disodium guanylate Synonym
- GMP disodium salt Synonym
- Guanosine 5′-phosphate disodium salt Synonym
- Disodium GMP Synonym
- Disodium guanosine 5′-monophosphate Synonym
- Guanosine 5′-monophosphate disodium salt Synonym
- Disodium 5′-GMP Synonym
- Sodium guanylate Synonym
- Sodium 5′-guanylate Synonym
- Sodium GMP Synonym
- Sodium guanosine 5′-monophosphate Synonym
- GMP sodium salt Synonym
- Guanylic acid sodium salt Synonym
- 5′-GMP disodium salt Synonym
- Disodium guanosine 5′-phosphate Synonym
- E 627 Synonym
- NSC 20265 Synonym
- Disodium guanosine monophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.20 g/mol | CAS Common Chemistry |
| 409.20300000000003 g/mol | RDKit | |
| 409.203 g/mol | RDKit | |
| 411.219 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Disodium_guanylate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2C3OC(COP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OSXDSXFEZDLGSO-LGVAUZIVSA-N | CAS Common Chemistry |
| Name | Disodium 5′-guanylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 207.02999999999994 Ų | RDKit |
| 207.03 Ų | RDKit | |
| 211.02 Ų | chempirical lib | |
| LogP | -3.0886299999999998 | RDKit |
| -3.0886 | RDKit | |
| Molar Refractivity | 84.82589999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 409.037537598 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 409.20 g/mol. Edit any field — others recompute live.
