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Molecule
Sodium 2′-Deoxyguanosine 5′-(Tetrahydrogen Triphosphate) (3:1)
CAS: 93919-41-6 · C10H16N5Na3O13P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93919-41-6
- Molecular Formula
- C10H16N5Na3O13P3
- Molecular Mass
- 576.15 g/mol
Identifiers
CAS Registry Number
93919-41-6
SMILES
N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1.[Na].[Na].[Na]
InChI Key
KQAICEQTDXGYDV-BIHLCPNHSA-N
InChI
InChI=1S/C10H16N5O13P3.3Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20;;;/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17);;;/t4-,5+,6+;;;/m0.../s1
Names and Synonyms
- Sodium 2′-Deoxyguanosine 5′-(Tetrahydrogen Triphosphate) (3:1) Synonym
- Guanosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, sodium salt (1:3) Synonym
- Guanosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, trisodium salt Synonym
- Sodium 2′-deoxyguanosine 5′-(tetrahydrogen triphosphate) (3:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.15 g/mol | CAS Common Chemistry |
| 576.1520000000002 g/mol | RDKit | |
| 576.152 g/mol | RDKit | |
| 579.176 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)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N5O13P3.3Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20;;;/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17);;;/t4-,5+,6+;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KQAICEQTDXGYDV-BIHLCPNHSA-N | CAS Common Chemistry |
| Name | Sodium 2′-deoxyguanosine 5′-(tetrahydrogen triphosphate) (3:1) | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 279.85999999999996 Ų | RDKit |
| 279.86 Ų | RDKit | |
| LogP | -2.2062300000000006 | RDKit |
| -2.2062 | RDKit | |
| Molar Refractivity | 111.01070000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 575.9650533019998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 576.15 g/mol. Edit any field — others recompute live.
