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Guanine
CAS: 73-40-5 | C5H5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73-40-5
Molecular Formula:
C5H5N5O
Molecular Weight:
151.129 g/mol
Names and Synonyms:
Guanine
6H-Purin-6-one, 2-amino-1,9-dihydro-
Guanine
6H-Purin-6-one, 2-amino-1,7-dihydro-
2-Amino-1,9-dihydro-6H-purin-6-one
C.I. 75170
2-Aminohypoxanthine
C.I. Natural White 1
Hypoxanthine, 2-amino-
Pearl Essence
Stella Polaris
2-Amino-6-hydroxypurine
2-Amino-6-hydroxy-1H-purine
Guanine enol
Dew Pearl
Naturon
Guanin
Mearlmaid
Natural Pearl Essence
Natural White 1
Mearlmaid AA
9H-Guanine
2-Amino-6,7-dihydro-1H-purin-6-one
2-Imino-2,3-dihydro-1H-purin-6-ol
2-Amino-6,7-dihydro-3H-purin-6-one
2-Amino-1H-purin-6(7H)-one
2-Amino-9H-purin-6-ol
2-Amino-3,7-dihydropurin-6-one
2-Amino-6,9-dihydro-3H-purin-6-one
2-Amino-1,9-dihydro-purin-6-one
2-Amino-6,9-dihydro-1H-purin-6-one
Identifiers:
SMILES:
N=c1nc(O)c2nc[nH]c2[nH]1
InChI:
InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
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 |
| wikipedia_url | https://en.wikipedia.org/wiki/Guanine | Legacy Database | |
| cas-canonical-smile | O=C1N=C(N)NC=2N=CNC12 | Legacy Database | |
| cas-inchi | InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=UYTPUPDQBNUYGX-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 360 °C (decomp) | Legacy Database | |
| cas-name | Guanine | Legacy Database | |
| wikipedia-name | Guanine | Legacy Database | |
| LogP | -0.5289300000000001 | RDKit | |
| Molecular | Molecular Weight | 151.129 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.04940978 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 101.44 Ų | RDKit |
| Molar | Molar Refractivity | 35.7589 | RDKit |
