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Molecule
6H-Purin-6-One, 2-Amino-1,9-Dihydro-, Hydrochloride (1:1)
CAS: 635-39-2 · C5H6ClN5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 635-39-2
- Molecular Formula
- C5H6ClN5O
- Molecular Mass
- 187.59 g/mol
Identifiers
CAS Registry Number
635-39-2
SMILES
Cl.N=c1nc(O)c2nc[nH]c2[nH]1
InChI Key
IBAOFQIOOBQLHE-UHFFFAOYSA-N
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
Names and Synonyms
- 6H-Purin-6-One, 2-Amino-1,9-Dihydro-, Hydrochloride (1:1) Systematic Name
- 6H-Purin-6-one, 2-amino-1,9-dihydro-, hydrochloride (1:1) Synonym
- Guanine, monohydrochloride Synonym
- 6H-Purin-6-one, 2-amino-1,7-dihydro-, monohydrochloride Synonym
- Guanine hydrochloride Synonym
- Guaninium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.59 g/mol | CAS Common Chemistry |
| 187.59000000000003 g/mol | RDKit | |
| 187.587 g/mol | chempirical lib | |
| 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 |
| -0.1071 | RDKit | |
| Molar Refractivity | 43.0069 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.026087492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 187.59 g/mol. Edit any field — others recompute live.
