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Acefylline
CAS: 652-37-9 | C9H10N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
652-37-9
Molecular Formula:
C9H10N4O4
Molecular Mass:
238.20 g/mol
Names and Synonyms:
Acefylline
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purine-7-acetic acid
7-Theophyllineacetic acid
7-(Carboxymethyl)theophylline
1,2,3,6-Tetrahydro-1,3-dimethyl-2,6-dioxopurine-7-acetic acid
7-Theophyllinylacetic acid
Theophyllineacetic acid
Acefylline
Acephylline
N-7-Theophyllineacetic acid
Carboxymethyltheophylline
NSC 52996
2-(1,3-Dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)acetic acid
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetic acid
2-(1,3-Dimethyl-2,6-dioxopurin-7-yl)acetic acid
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
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)
Key Properties
Melting Point
271 °C
CAS Common Chemistry
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 | 238.20 g/mol | CAS Common Chemistry |
| 238.20299999999997 g/mol | RDKit | |
| 238.0702048 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 |
| 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 |
| Molar Refractivity | 57.85080000000001 | RDKit |
