About 6-methyl-3,7-dihydropurin-1-ium
6-methyl-3,7-dihydropurin-1-ium (PubChem CID 162451926) has the molecular formula C6H7N4+
and a molecular weight of 135.15 g/mol. Its IUPAC name is 6-methyl-3,7-dihydropurin-1-ium.
Molecular Properties
| Compound Name | 6-methyl-3,7-dihydropurin-1-ium |
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| PubChem CID | 162451926 |
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| Molecular Formula | C6H7N4+ |
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| Molecular Weight | 135.15 g/mol |
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| Exact Mass | 135.07 |
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| IUPAC Name | 6-methyl-3,7-dihydropurin-1-ium |
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| SMILES | CC1=[N+]=CNc2nc[nH]c21 |
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| InChI | InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/p+1 |
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| InChIKey | SYMHUEFSSMBHJA-UHFFFAOYSA-O |
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| XLogP | -0.26 |
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| TPSA | 54.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 135.15 |
| LogP ≤ 5 | -0.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-methyl-3,7-dihydropurin-1-ium?
The IUPAC name of 6-methyl-3,7-dihydropurin-1-ium (CID 162451926) is 6-methyl-3,7-dihydropurin-1-ium.
What is the SMILES notation for 6-methyl-3,7-dihydropurin-1-ium?
The canonical SMILES for 6-methyl-3,7-dihydropurin-1-ium is CC1=[N+]=CNc2nc[nH]c21.
What is the InChIKey of 6-methyl-3,7-dihydropurin-1-ium?
The InChIKey is SYMHUEFSSMBHJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10)/p+1.
What are the key properties of 6-methyl-3,7-dihydropurin-1-ium?
6-methyl-3,7-dihydropurin-1-ium has a molecular weight of 135.15 g/mol, XLogP of -0.26, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,7-dihydropurin-1-ium is sourced from PubChem (CID 162451926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).