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Molecule
Acefylline
CAS: 652-37-9 · C9H10N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 652-37-9
- Molecular Formula
- C9H10N4O4
- Molecular Mass
- 238.20 g/mol
Identifiers
CAS Registry Number
652-37-9
SMILES
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChI Key
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
Names and Synonyms
- Acefylline Synonym
- 7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- Synonym
- Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo- Synonym
- 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid Synonym
- 7-Theophyllineacetic acid Synonym
- 7-(Carboxymethyl)theophylline Synonym
- 1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid Synonym
- 7-Theophyllinylacetic acid Synonym
- Theophyllineacetic acid Synonym
- Acefylline Synonym
- Acephylline Synonym
- N-7-Theophyllineacetic acid Synonym
- Carboxymethyltheophylline Synonym
- NSC 52996 Synonym
- 2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid Synonym
- 2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid Synonym
- 2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.20 g/mol | CAS Common Chemistry |
| 238.20299999999997 g/mol | RDKit | |
| 238.203 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C=NC2=C1C(=O)N(C(=O)N2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=HCYFGRCYSCXKNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 271 °C | CAS Common Chemistry |
| Name | Acefylline | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.12 Ų | RDKit |
| LogP | -1.4816999999999998 | RDKit |
| -1.4817 | RDKit | |
| Molar Refractivity | 57.85080000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 238.0702048 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.
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MW = 238.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N4O4.
