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Molecule
Inosine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:2)
CAS: 54735-61-4 · C10H14N4Na2O11P2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54735-61-4
- Molecular Formula
- C10H14N4Na2O11P2
- Molecular Mass
- 474.17 g/mol
Identifiers
CAS Registry Number
54735-61-4
SMILES
O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O.[Na].[Na]
InChI Key
AALHFOXELNEVHJ-IDIVVRGQSA-N
InChI
InChI=1S/C10H14N4O11P2.2Na/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20);;/t4-,6-,7-,10-;;/m1../s1
Names and Synonyms
- Inosine 5′-(Trihydrogen Diphosphate), Sodium Salt (1:2) Systematic Name
- Inosine 5′-(trihydrogen diphosphate), sodium salt (1:2) Synonym
- Inosine 5′-(trihydrogen diphosphate), disodium salt Synonym
- IDP disodium salt Synonym
- Inosine 5′-diphosphate disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.17 g/mol | CAS Common Chemistry |
| 474.16700000000014 g/mol | RDKit | |
| 474.167 g/mol | RDKit | |
| 477.191 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=CNC2=C1N=CN2C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N4O11P2.2Na/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20);;/t4-,6-,7-,10-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AALHFOXELNEVHJ-IDIVVRGQSA-N | CAS Common Chemistry |
| Name | Inosine 5′-(trihydrogen diphosphate), sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| 11 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 226.81 Ų | RDKit |
| LogP | -2.3842000000000003 | RDKit |
| -2.3842 | RDKit | |
| Molar Refractivity | 93.32579999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 473.99296908800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 474.17 g/mol. Edit any field — others recompute live.
