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Molecule
5′-Xanthylic Acid, Sodium Salt (1:2)
CAS: 25899-70-1 · C10H13N4Na2O9P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25899-70-1
- Molecular Formula
- C10H13N4Na2O9P
- Molecular Mass
- 410.19 g/mol
Identifiers
CAS Registry Number
25899-70-1
SMILES
O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O.[Na].[Na]
InChI Key
YYKHTCICTDYYMT-LGVAUZIVSA-N
InChI
InChI=1S/C10H13N4O9P.2Na/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18);;/t3-,5-,6-,9-;;/m1../s1
Names and Synonyms
- 5′-Xanthylic Acid, Sodium Salt (1:2) Synonym
- 5′-Xanthylic acid, sodium salt (1:2) Synonym
- 5′-Xanthylic acid, disodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.19 g/mol | CAS Common Chemistry |
| 410.18700000000007 g/mol | RDKit | |
| 410.187 g/mol | RDKit | |
| 413.211 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1NC(=O)C=2N=CN(C2N1)C3OC(COP(=O)(O)O)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N4O9P.2Na/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18);;/t3-,5-,6-,9-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YYKHTCICTDYYMT-LGVAUZIVSA-N | CAS Common Chemistry |
| Name | 5′-Xanthylic acid, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 200.51 Ų | RDKit |
| 219.58 Ų | chempirical lib | |
| LogP | -2.7956 | RDKit |
| Molar Refractivity | 84.08029999999998 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 410.021553186 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 410.19 g/mol. Edit any field — others recompute live.
