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Molecule
Inosine 5′-(Tetrahydrogen Triphosphate), 2′-Deoxy-, Trisodium Salt
CAS: 95648-77-4 · C10H15N4Na3O13P3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95648-77-4
- Molecular Formula
- C10H15N4Na3O13P3
- Molecular Mass
- 561.14 g/mol
Identifiers
CAS Registry Number
95648-77-4
SMILES
O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O.[Na].[Na].[Na]
InChI Key
JESINUSXXNACHP-PWDLANNDSA-N
InChI
InChI=1S/C10H15N4O13P3.3Na/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19);;;/t5-,6+,7+;;;/m0.../s1
Names and Synonyms
- Inosine 5′-(Tetrahydrogen Triphosphate), 2′-Deoxy-, Trisodium Salt Systematic Name
- Inosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, trisodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 561.14 g/mol | CAS Common Chemistry |
| 561.1370000000003 g/mol | RDKit | |
| 561.137 g/mol | RDKit | |
| 565.169 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=CNC2=C1N=CN2C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N4O13P3.3Na/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19;;;/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19);;;/t5-,6+,7+;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JESINUSXXNACHP-PWDLANNDSA-N | CAS Common Chemistry |
| Name | Inosine 5′-(tetrahydrogen triphosphate), 2′-deoxy-, trisodium salt | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 253.10999999999999 Ų | RDKit |
| 253.11 Ų | RDKit | |
| LogP | -1.6188000000000002 | RDKit |
| -1.6188 | RDKit | |
| Molar Refractivity | 108.6003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 560.95415427 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 561.14 g/mol. Edit any field — others recompute live.
