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Molecule
Sadamine
CAS: 437-74-1 · C19H26N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 437-74-1
- Molecular Formula
- C19H26N6O6
- Molecular Mass
- 434.45 g/mol
Identifiers
CAS Registry Number
437-74-1
SMILES
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.O=C(O)c1cccnc1
InChI Key
GEPMAHVDJHFBJI-UHFFFAOYSA-N
InChI
InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9)
Names and Synonyms
- Sadamine Synonym
- Xanthinol Nicotinate Synonym
- 3-Pyridinecarboxylic acid, compd. with 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-1H-purine-2,6-dione (1:1) Synonym
- Nicotinic acid, compd. with 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline (1:1) Synonym
- Theophylline, 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-, nicotinate Synonym
- Theophylline, 7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-, mononicotinate (salt) Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-7-[2-hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]-1,3-dimethyl-, mono-3-pyridinecarboxylate (salt) Synonym
- SK 331A Synonym
- Complamin Synonym
- 7-[2-Hydroxy-3-[N-(2-hydroxyethyl)-N-methylamino]propyl]-1,3-dimethylxanthine pyridine-3-carboxylate Synonym
- 7-[2-Hydroxy-3-[(2-hydroxyethyl)methylamino]propyl]theophylline nicotinate Synonym
- 7-[2-Hydroxy-3-[N-methyl-N-(2-hydroxyethyl)amino]-propyl]-theophylline nicotinate Synonym
- Xanthinol niacinate Synonym
- Xanthinol nicotinate Synonym
- 7-[3-(Methyl-2-hydroxyethylamino)-2-hydroxypropyl)]theophylline nicotinate Synonym
- Complamin retard Synonym
- Complamex Synonym
- Angioamin Synonym
- Contamex Synonym
- Stenalgil Synonym
- Teonicol Synonym
- Vedrin Synonym
- Xavin Synonym
- Xantinol nicotinate Synonym
- Landrina 300 Synonym
- Angiomin Synonym
- NSC 113217 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 434.45 g/mol | CAS Common Chemistry |
| 434.45300000000015 g/mol | RDKit | |
| 434.453 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=NC=CC1.O=C1C2=C(N=CN2CC(O)CN(C)CCO)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21N5O4.C6H5NO2/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2;8-6(9)5-2-1-3-7-4-5/h8-9,19-20H,4-7H2,1-3H3;1-4H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GEPMAHVDJHFBJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | Xanthinol nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 155.70999999999998 Ų | RDKit |
| 155.71 Ų | RDKit | |
| 166.64 Ų | chempirical lib | |
| LogP | -1.5014999999999965 | RDKit |
| -1.5015 | RDKit | |
| Molar Refractivity | 112.0009 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4211 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 434.191382552 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 434.45 g/mol. Edit any field — others recompute live.
