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Molecule
5′-Gtp Trisodium Salt
CAS: 36051-31-7 · C10H16N5Na3O14P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36051-31-7
- Molecular Formula
- C10H16N5Na3O14P3
- Molecular Mass
- 592.15 g/mol
Identifiers
CAS Registry Number
36051-31-7
SMILES
N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1.[Na].[Na].[Na]
InChI Key
RLEBUCJSVMPZDI-CYCLDIHTSA-N
InChI
InChI=1S/C10H16N5O14P3.3Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);;;/t3-,5-,6-,9-;;;/m1.../s1
Names and Synonyms
- 5′-Gtp Trisodium Salt Systematic Name
- Guanosine 5′-(tetrahydrogen triphosphate), trisodium salt Synonym
- 5′-GTP trisodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 592.15 g/mol | CAS Common Chemistry |
| 592.1510000000002 g/mol | RDKit | |
| 592.151 g/mol | RDKit | |
| 595.175 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C(N)NC2=C1N=CN2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N5O14P3.3Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21;;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18);;;/t3-,5-,6-,9-;;;/m1.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RLEBUCJSVMPZDI-CYCLDIHTSA-N | CAS Common Chemistry |
| Name | 5′-GTP trisodium salt | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| 13 | RDKit | |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 300.09 Ų | RDKit |
| LogP | -3.2354299999999996 | RDKit |
| -3.2354 | RDKit | |
| Molar Refractivity | 112.40050000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 591.9599679219998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
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.
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MW = 592.15 g/mol. Edit any field — others recompute live.
