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1H-Purine-2,6-Dione, 3,7-Dihydro-1,3,7-Trimethyl-, Hydrate (1:1)
CAS: 5743-12-4 | C8H12N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5743-12-4
Molecular Formula:
C8H12N4O3
Molecular Mass:
212.21 g/mol
Names and Synonyms:
1H-Purine-2,6-Dione, 3,7-Dihydro-1,3,7-Trimethyl-, Hydrate (1:1)
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1)
Caffeine, monohydrate
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrate
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2C)n(C)c1=O.O
InChI:
InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2
Key Properties
Melting Point
344-346 °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 | 212.21 g/mol | CAS Common Chemistry |
| 212.20899999999997 g/mol | RDKit | |
| 212.090940244 g/mol | RDKit | |
| 212.209 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=C(N=CN2C)N(C(=O)N1C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N4O2.H2O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h4H,1-3H3;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LCHGOKZNRDAXEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 344-346 °C | CAS Common Chemistry |
| Name | 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 3 | RDKit | |
| 7 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.32 Ų | RDKit |
| 82.74 Ų | chempirical lib | |
| LogP | -1.8539999999999996 | RDKit |
| -1.854 | RDKit | |
| -0.44 | chempirical lib | |
| Molar Refractivity | 54.80980000000002 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib |
Related Molecules
Other compounds with formula C8H12N4O3
