About 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one
6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 158632533) has the molecular formula C14H21N7O5S2
and a molecular weight of 431.50 g/mol. Its IUPAC name is 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one.
Molecular Properties
| Compound Name | 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one |
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| PubChem CID | 158632533 |
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| Molecular Formula | C14H21N7O5S2 |
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| Molecular Weight | 431.50 g/mol |
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| Exact Mass | 431.10 |
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| IUPAC Name | 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one |
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| SMILES | COCCn1c(N)c(N=O)c(=O)[nH]c1=S.COCCn1c(N)cc(=O)[nH]c1=S |
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| InChI | InChI=1S/C7H10N4O3S.C7H11N3O2S/c1-14-3-2-11-5(8)4(10-13)6(12)9-7(11)15;1-12-3-2-10-5(8)4-6(11)9-7(10)13/h2-3,8H2,1H3,(H,9,12,15);4H,2-3,8H2,1H3,(H,9,11,13) |
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| InChIKey | HZJIUARKESFFJP-UHFFFAOYSA-N |
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| XLogP | 0.67 |
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| TPSA | 175.51 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.50 |
| LogP ≤ 5 | 0.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one (CID 158632533) is 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one is COCCn1c(N)c(N=O)c(=O)[nH]c1=S.COCCn1c(N)cc(=O)[nH]c1=S.
What is the InChIKey of 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HZJIUARKESFFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O3S.C7H11N3O2S/c1-14-3-2-11-5(8)4(10-13)6(12)9-7(11)15;1-12-3-2-10-5(8)4-6(11)9-7(10)13/h2-3,8H2,1H3,(H,9,12,15);4H,2-3,8H2,1H3,(H,9,11,13).
What are the key properties of 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one?
6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 431.50 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methoxyethyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;6-amino-1-(2-methoxyethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 158632533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).