About 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate
4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate (PubChem CID 118464071) has the molecular formula C26H26N7O3S-
and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate.
Molecular Properties
| Compound Name | 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate |
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| PubChem CID | 118464071 |
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| Molecular Formula | C26H26N7O3S- |
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| Molecular Weight | 516.61 g/mol |
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| Exact Mass | 516.18 |
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| IUPAC Name | 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate |
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| SMILES | Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)[O-])cc3)c(=O)n(CC3CCC3)c2n1 |
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| InChI | InChI=1S/C26H27N7O3S/c1-15-21(22(18-7-8-18)30-14-29-15)23-28-12-20-25(32-23)33(13-17-3-2-4-17)26(34)24(31-20)27-11-16-5-9-19(10-6-16)37(35)36/h5-6,9-10,12,14,17-18H,2-4,7-8,11,13H2,1H3,(H,27,31)(H,35,36)/p-1 |
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| InChIKey | AYQRCKRFDUGFML-UHFFFAOYSA-M |
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| XLogP | 3.48 |
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| TPSA | 138.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.61 |
| LogP ≤ 5 | 3.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?
The IUPAC name of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate (CID 118464071) is 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate.
What is the SMILES notation for 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?
The canonical SMILES for 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)[O-])cc3)c(=O)n(CC3CCC3)c2n1.
What is the InChIKey of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?
The InChIKey is AYQRCKRFDUGFML-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H27N7O3S/c1-15-21(22(18-7-8-18)30-14-29-15)23-28-12-20-25(32-23)33(13-17-3-2-4-17)26(34)24(31-20)27-11-16-5-9-19(10-6-16)37(35)36/h5-6,9-10,12,14,17-18H,2-4,7-8,11,13H2,1H3,(H,27,31)(H,35,36)/p-1.
What are the key properties of 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate?
4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate has a molecular weight of 516.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]benzenesulfinate is sourced from PubChem (CID 118464071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).