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6H-Purin-6-One, 2-Amino-1,9-Dihydro-, Hydrochloride (1:1)
CAS: 635-39-2 | C5H6ClN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
635-39-2
Molecular Formula:
C5H6ClN5O
Molecular Mass:
187.59 g/mol
Names and Synonyms:
6H-Purin-6-One, 2-Amino-1,9-Dihydro-, Hydrochloride (1:1)
6H-Purin-6-one, 2-amino-1,9-dihydro-, hydrochloride (1:1)
Guanine, monohydrochloride
6H-Purin-6-one, 2-amino-1,7-dihydro-, monohydrochloride
Guanine hydrochloride
Guaninium chloride
Identifiers:
SMILES:
Cl.N=c1nc(O)c2nc[nH]c2[nH]1
InChI:
InChI=1S/C5H5N5O.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;/h1H,(H4,6,7,8,9,10,11);1H
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 | 187.59 g/mol | CAS Common Chemistry |
| 187.59000000000003 g/mol | RDKit | |
| 187.026087492 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N=C(N)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5O.ClH/c6-5-9-3-2(4(11)10-5)7-1-8-3;/h1H,(H4,6,7,8,9,10,11);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IBAOFQIOOBQLHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6H-Purin-6-one, 2-amino-1,9-dihydro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.44 Ų | RDKit |
| LogP | -0.10713000000000017 | RDKit |
| Molar Refractivity | 43.0069 | RDKit |
