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Molecule
Guanosine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:2)
CAS: 7415-69-2 · C10H15N5Na2O11P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7415-69-2
- Molecular Formula
- C10H15N5Na2O11P2
- Molecular Mass
- 489.18 g/mol
Identifiers
CAS Registry Number
7415-69-2
SMILES
N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1.[Na].[Na]
InChI Key
AGBCSLHXZKGTLG-LGVAUZIVSA-N
InChI
InChI=1S/C10H15N5O11P2.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1
Names and Synonyms
- Guanosine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:2) Synonym
- Guanosine 5′-(trihydrogen diphosphate), sodium salt (1:2) Synonym
- Guanosine trihydrogen pyrophosphate, disodium salt Synonym
- Guanosine 5′-(trihydrogen diphosphate), disodium salt Synonym
- Guanosine pyrophosphate, disodium salt Synonym
- Guanosine 5′-diphosphate disodium salt Synonym
- 5′-GDP disodium salt Synonym
- Disodium guanosine 5′-diphosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 489.18 g/mol | CAS Common Chemistry |
| 489.1820000000001 g/mol | RDKit | |
| 489.182 g/mol | RDKit | |
| 491.198 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N5O11P2.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AGBCSLHXZKGTLG-LGVAUZIVSA-N | CAS Common Chemistry |
| Name | Guanosine 5′-(trihydrogen diphosphate), sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 253.55999999999992 Ų | RDKit |
| 253.56 Ų | RDKit | |
| 271.14 Ų | chempirical lib | |
| LogP | -2.9716300000000007 | RDKit |
| -2.9716 | RDKit | |
| Molar Refractivity | 95.7362 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 489.00386811999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 489.18 g/mol. Edit any field — others recompute live.
