Back to Search
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
Names and Synonyms:
Riboflavin Sodium Phosphate
Riboflavin 5′-(dihydrogen phosphate), sodium salt (1:1)
Riboflavine 5′-(dihydrogen phosphate), monosodium salt
Riboflavin 5′-(dihydrogen phosphate), monosodium salt
Riboflavine, 5′-phosphate, sodium salt
Benzo[g]pteridine, riboflavin 5′-(dihydrogen phosphate) deriv.
Alloxazine mononucleotide sodium salt
AMN
Coflavinase
Cytoflav
Flamotide
Hyryl
Riboflavin 5′-phosphate ester monosodium salt
Sodium FMN
Riboflavin phosphate sodium
Riboflavine-5-phosphate sodium
Riboflavine monosodium 5′-phosphate
Riboflavine sodium phosphate
Riboflavine phosphate sodium
Riboflavin-5-phosphoric acid monosodium salt
Riboflavin 5′-phosphate sodium
Sodium riboflavin-5′-phosphate
Sodium riboflavin phosphate
Riboflavin sodium phosphate
Ribo
Riboflavin monophosphate monosodium salt
Riboflavin 5′-monophosphate sodium salt
E 106
Identifiers:
SMILES:
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C.[Na]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.34 g/mol | CAS Common Chemistry |
| 479.3380000000002 g/mol | RDKit | |
| 479.0943841619999 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 208.34999999999997 Ų | RDKit |
| LogP | -1.575060000000001 | RDKit |
| Molar Refractivity | 111.1243 | RDKit |
