About [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135434853) has the molecular formula C10H18N5O12P3
and a molecular weight of 493.20 g/mol. Its IUPAC name is [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
Molecular Properties
| Compound Name | [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate |
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| PubChem CID | 135434853 |
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| Molecular Formula | C10H18N5O12P3 |
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| Molecular Weight | 493.20 g/mol |
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| Exact Mass | 493.02 |
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| IUPAC Name | [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate |
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| SMILES | Nc1nc2c(ncn2CC[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1 |
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| InChI | InChI=1S/C10H18N5O12P3/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h5-6,16H,1-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1 |
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| InChIKey | KGSIOVLUJYQLKR-LURJTMIESA-N |
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| XLogP | -0.96 |
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| TPSA | 269.64 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 493.20 |
| LogP ≤ 5 | -0.96 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135434853) is [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2CC[C@@H](CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KGSIOVLUJYQLKR-LURJTMIESA-N. The full InChI is InChI=1S/C10H18N5O12P3/c11-10-13-8-7(9(17)14-10)12-5-15(8)2-1-6(3-16)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h5-6,16H,1-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t6-/m0/s1.
What are the key properties of [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 493.20 g/mol, XLogP of -0.96, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135434853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).