About 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid
2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid (PubChem CID 178038530) has the molecular formula C20H33N6O7P
and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid |
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| PubChem CID | 178038530 |
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| Molecular Formula | C20H33N6O7P |
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| Molecular Weight | 500.49 g/mol |
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| Exact Mass | 500.21 |
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| IUPAC Name | 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid |
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| SMILES | CC(C)(C)OP(=O)(CCC(=O)NCCNc1nc2c(ncn2CC(=O)O)c(=O)[nH]1)OC(C)(C)C |
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| InChI | InChI=1S/C20H33N6O7P/c1-19(2,3)32-34(31,33-20(4,5)6)10-7-13(27)21-8-9-22-18-24-16-15(17(30)25-18)23-12-26(16)11-14(28)29/h12H,7-11H2,1-6H3,(H,21,27)(H,28,29)(H2,22,24,25,30) |
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| InChIKey | MXCAXSVQLLOFCA-UHFFFAOYSA-N |
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| XLogP | 1.95 |
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| TPSA | 177.53 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.49 |
| LogP ≤ 5 | 1.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid (CID 178038530) is 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid is CC(C)(C)OP(=O)(CCC(=O)NCCNc1nc2c(ncn2CC(=O)O)c(=O)[nH]1)OC(C)(C)C.
What is the InChIKey of 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid?
The InChIKey is MXCAXSVQLLOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N6O7P/c1-19(2,3)32-34(31,33-20(4,5)6)10-7-13(27)21-8-9-22-18-24-16-15(17(30)25-18)23-12-26(16)11-14(28)29/h12H,7-11H2,1-6H3,(H,21,27)(H,28,29)(H2,22,24,25,30).
What are the key properties of 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid?
2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid has a molecular weight of 500.49 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[bis[(2-methylpropan-2-yl)oxy]phosphoryl]propanoylamino]ethylamino]-6-oxo-1H-purin-9-yl]acetic acid is sourced from PubChem (CID 178038530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).