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Molecule
Flavin Adenine Dinucleotide Sodium Salt
CAS: 84366-81-4 · C27H33N9Na2O15P2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84366-81-4
- Molecular Formula
- C27H33N9Na2O15P2
- Molecular Mass
- 831.54 g/mol
Identifiers
CAS Registry Number
84366-81-4
SMILES
Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C.[Na].[Na]
InChI Key
JCGIJLSDQPUSED-WFUPGROFSA-N
InChI
InChI=1S/C27H33N9O15P2.2Na/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36;;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);;/t14-,15+,16+,19-,20+,21+,26+;;/m0../s1
Names and Synonyms
- Flavin Adenine Dinucleotide Sodium Salt Common Name
- Riboflavin 5′-(trihydrogen diphosphate), P′→5′-ester with adenosine, sodium salt (1:2) Synonym
- Riboflavin 5′-(trihydrogen diphosphate), P′→5′-ester with adenosine, disodium salt Synonym
- Benzo[g]pteridine, riboflavin 5′-(trihydrogen diphosphate) deriv. Synonym
- FAD sodium salt Synonym
- Flavin adenine dinucleotide sodium salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 831.54 g/mol | CAS Common Chemistry |
| 831.5369999999999 g/mol | RDKit | |
| 831.537 g/mol | RDKit | |
| 834.561 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C1N=C2C(=NC=3C=C(C(=CC3N2CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(N5C=NC=6C(=NC=NC65)N)C(O)C4O)C)C)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C27H33N9O15P2.2Na/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36;;/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43);;/t14-,15+,16+,19-,20+,21+,26+;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JCGIJLSDQPUSED-WFUPGROFSA-N | CAS Common Chemistry |
| Name | Flavin adenine dinucleotide sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 55 | RDKit |
| Hydrogen Bond Acceptors | 22 | RDKit |
| 20 | RDKit | |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 363.1899999999999 Ų | RDKit |
| 363.19 Ų | RDKit | |
| LogP | -2.773259999999998 | RDKit |
| -2.7733 | RDKit | |
| Molar Refractivity | 187.18079999999975 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 831.1366731759997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| 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 = 831.54 g/mol. Edit any field — others recompute live.
