Back to Search
Molecule
Glycine, Mixt. With 3,9-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione Sodium Salt (1:1)
CAS: 8000-10-0 · C9H13N5NaO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 8000-10-0
- Molecular Formula
- C9H13N5NaO4
- Molecular Mass
- 278.22 g/mol
Identifiers
CAS Registry Number
8000-10-0
SMILES
Cn1c(=O)c2nc[nH]c2n(C)c1=O.NCC(=O)O.[Na]
InChI Key
CYQWSJWKWVOUDG-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);
Names and Synonyms
- Glycine, Mixt. With 3,9-Dihydro-1,3-Dimethyl-1H-Purine-2,6-Dione Sodium Salt (1:1) Systematic Name
- Glycine, mixt. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt (1:1) Synonym
- Glycine, mixt. with 3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt Synonym
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-, sodium salt, mixt. contg. Synonym
- Englate Synonym
- Theophylline sodium glycinate Synonym
- Glycin theophyllinate Synonym
- Bronchoparat Synonym
- Panophylline Synonym
- Pemophyllin Synonym
- Glytheonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.22 g/mol | CAS Common Chemistry |
| 278.22399999999993 g/mol | RDKit | |
| 278.224 g/mol | RDKit | |
| 279.232 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.05 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | [Na].O=C(O)CN.O=C1C=2NC=NC2N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=CYQWSJWKWVOUDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Glycine, mixt. with 3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 136.0 Ų | RDKit |
| 145.82 Ų | chempirical lib | |
| LogP | -2.3907999999999987 | RDKit |
| -2.3908 | RDKit | |
| Molar Refractivity | 69.01990000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 278.086523176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 278.22 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N5NaO4.
