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Molecule
6H-Purin-6-One, 2-Amino-1,9-Dihydro-, Sulfate (2:1)
CAS: 10333-92-3 · C5H7N5O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10333-92-3
- Molecular Formula
- C5H7N5O5S
- Molecular Mass
- 249.21 g/mol
Identifiers
CAS Registry Number
10333-92-3
SMILES
N=c1nc(O)c2nc[nH]c2[nH]1.O=S(=O)(O)O
InChI Key
NQGHRYWZFHJXFQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5O.H2O4S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4)
Names and Synonyms
- 6H-Purin-6-One, 2-Amino-1,9-Dihydro-, Sulfate (2:1) Synonym
- 6H-Purin-6-one, 2-amino-1,9-dihydro-, sulfate (2:1) Synonym
- Guanine, sulfate (2:1) (salt) Synonym
- 6H-Purin-6-one, 2-amino-1,7-dihydro-, sulfate (2:1) Synonym
- Guanine sulfate Synonym
- Bis(2-amino-1,7-dihydro-6H-purin-6-one) sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.21 g/mol | CAS Common Chemistry |
| 249.208 g/mol | RDKit | |
| 249.201 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC=2N=CNC12.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5O.H2O4S/c6-5-9-3-2(4(11)10-5)7-1-8-3;1-5(2,3)4/h1H,(H4,6,7,8,9,10,11);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=NQGHRYWZFHJXFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6H-Purin-6-one, 2-amino-1,9-dihydro-, sulfate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 176.03999999999996 Ų | RDKit |
| 176.04 Ų | RDKit | |
| 187.58 Ų | chempirical lib | |
| LogP | -1.18173 | RDKit |
| -1.1817 | RDKit | |
| Molar Refractivity | 49.936299999999996 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.016789324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 249.21 g/mol. Edit any field — others recompute live.
