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Molecule
Disodium Inosinate
CAS: 4691-65-0 · C10H13N4Na2O8P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4691-65-0
- Molecular Formula
- C10H13N4Na2O8P
- Molecular Mass
- 394.19 g/mol
Identifiers
CAS Registry Number
4691-65-0
SMILES
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O.[Na].[Na]
InChI Key
SLIUELDPAPMQIB-IDIVVRGQSA-N
InChI
InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/t4-,6-,7-,10-;;/m1../s1
Names and Synonyms
- Disodium Inosinate Common Name
- 5′-Inosinic acid, sodium salt (1:2) Synonym
- 5′-Inosinic acid, disodium salt Synonym
- Disodium inosinate Synonym
- Disodium 5′-inosinate Synonym
- Disodium inosine 5′-phosphate Synonym
- Sodium inosinate Synonym
- Inosine 5′-monophosphate disodium Synonym
- Disodium IMP Synonym
- IMP disodium salt Synonym
- Disodium inosine 5′-monophosphate Synonym
- Inosine 5′-monophosphoric acid disodium salt Synonym
- IMP sodium salt Synonym
- Sodium 5′-inosinate Synonym
- Inosine 5′-monophosphate disodium salt Synonym
- 5′-IMP di-Na salt Synonym
- 5′-IMP disodium salt Synonym
- Inosine monophosphate disodium salt Synonym
- Disodium 5′-IMP Synonym
- E 631 Synonym
- NSC 20263 Synonym
- E 631 (food enhancement agent) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 394.19 g/mol | CAS Common Chemistry |
| 394.18800000000005 g/mol | RDKit | |
| 394.188 g/mol | RDKit | |
| 397.212 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Disodium_inosinate | CAS Common Chemistry |
| Canonical SMILES | [Na].O=C1N=CNC2=C1N=CN2C3OC(COP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20);;/t4-,6-,7-,10-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SLIUELDPAPMQIB-IDIVVRGQSA-N | CAS Common Chemistry |
| Name | Disodium 5′-inosinate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 180.28 Ų | RDKit |
| LogP | -2.5011999999999994 | RDKit |
| -2.5012 | RDKit | |
| Molar Refractivity | 82.41549999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 394.02663856600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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 = 394.19 g/mol. Edit any field — others recompute live.
