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Molecule
Riboflavin Sodium Phosphate
CAS: 130-40-5 · C17H21N4NaO9P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130-40-5
- Molecular Formula
- C17H21N4NaO9P
- Molecular Mass
- 479.34 g/mol
Identifiers
CAS Registry Number
130-40-5
SMILES
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.[Na]
InChI Key
WXEASYCOEACRIK-BMZHGHOISA-N
InChI
InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/t11-,12+,14-;/m0./s1
Names and Synonyms
- Riboflavin Sodium Phosphate Synonym
- Riboflavin 5′-(dihydrogen phosphate), sodium salt (1:1) Synonym
- Riboflavine 5′-(dihydrogen phosphate), monosodium salt Synonym
- Riboflavin 5′-(dihydrogen phosphate), monosodium salt Synonym
- Riboflavine, 5′-phosphate, sodium salt Synonym
- Benzo[g]pteridine, riboflavin 5′-(dihydrogen phosphate) deriv. Synonym
- Alloxazine mononucleotide sodium salt Synonym
- AMN Synonym
- Coflavinase Synonym
- Cytoflav Synonym
- Flamotide Synonym
- Hyryl Synonym
- Riboflavin 5′-phosphate ester monosodium salt Synonym
- Sodium FMN Synonym
- Riboflavin phosphate sodium Synonym
- Riboflavine-5-phosphate sodium Synonym
- Riboflavine monosodium 5′-phosphate Synonym
- Riboflavine sodium phosphate Synonym
- Riboflavine phosphate sodium Synonym
- Riboflavin-5-phosphoric acid monosodium salt Synonym
- Riboflavin 5′-phosphate sodium Synonym
- Sodium riboflavin-5′-phosphate Synonym
- Sodium riboflavin phosphate Synonym
- Riboflavin sodium phosphate Synonym
- Ribo Synonym
- Riboflavin monophosphate monosodium salt Synonym
- Riboflavin 5′-monophosphate sodium salt Synonym
- E 106 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.34 g/mol | CAS Common Chemistry |
| 479.3380000000002 g/mol | RDKit | |
| 479.338 g/mol | RDKit | |
| 480.346 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C2C(=NC=3C=C(C(=CC3N2CC(O)C(O)C(O)COP(=O)(O)O)C)C)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21N4O9P.Na/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29;/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29);/t11-,12+,14-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WXEASYCOEACRIK-BMZHGHOISA-N | CAS Common Chemistry |
| Name | Riboflavin sodium phosphate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 10 | RDKit | |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 208.34999999999997 Ų | RDKit |
| 208.35 Ų | RDKit | |
| 227.42 Ų | chempirical lib | |
| LogP | -1.575060000000001 | RDKit |
| -1.5751 | RDKit | |
| Molar Refractivity | 111.1243 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 479.0943841619999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 479.34 g/mol. Edit any field — others recompute live.
