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7-Deazaxanthine
CAS: 39929-79-8 | C6H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39929-79-8
Molecular Formula:
C6H5N3O2
Molecular Weight:
151.12499999999997 g/mol
Names and Synonyms:
7-Deazaxanthine
1H-Pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione
7H-Pyrrolo[2,3-d]pyrimidine-2,4-diol
7-Deazaxanthine
1,7-Dihydropyrrolo[2,3-d]pyrimidine-2,4-dione
1,7-Dihydro-pyrrolo[2,3-d]pyrimidine-2,4-dione
Identifiers:
SMILES:
Oc1nc(O)c2cc[nH]c2n1
InChI:
InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)C=2C=CNC2N1 | Legacy Database | |
| cas-inchi | InChI=1S/C6H5N3O2/c10-5-3-1-2-7-4(3)8-6(11)9-5/h1-2H,(H3,7,8,9,10,11) | Legacy Database | |
| LogP | 0.36909999999999976 | RDKit | |
| cas-inchi-key | InChIKey=HASUWNAFLUMMFI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | >330 °C @ Solvent: Water | Legacy Database | |
| cas-name | 7-Deazaxanthine | Legacy Database | |
| Molecular | Molecular Weight | 151.12499999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.0381764 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 82.03000000000002 Ų | RDKit |
| Molar | Molar Refractivity | 37.21830000000001 | RDKit |
