About 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 136953573) has the molecular formula C24H31FN5O7P
and a molecular weight of 551.51 g/mol. Its IUPAC name is 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
Molecular Properties
| Compound Name | 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one |
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| PubChem CID | 136953573 |
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| Molecular Formula | C24H31FN5O7P |
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| Molecular Weight | 551.51 g/mol |
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| Exact Mass | 551.19 |
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| IUPAC Name | 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one |
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| SMILES | COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1F |
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| InChI | InChI=1S/C24H31FN5O7P/c1-34-20-8-7-16(11-18(20)25)12-36-38(33,37-13-19(31)17-5-3-2-4-6-17)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h7-8,11,14,17H,2-6,9-10,12-13,15H2,1H3,(H3,26,28,29,32) |
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| InChIKey | OBGHUAXQTXKFBH-UHFFFAOYSA-N |
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| XLogP | 3.40 |
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| TPSA | 160.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.51 |
| LogP ≤ 5 | 3.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 136953573) is 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is COc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCC(=O)C2CCCCC2)cc1F.
What is the InChIKey of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is OBGHUAXQTXKFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN5O7P/c1-34-20-8-7-16(11-18(20)25)12-36-38(33,37-13-19(31)17-5-3-2-4-6-17)15-35-10-9-30-14-27-21-22(30)28-24(26)29-23(21)32/h7-8,11,14,17H,2-6,9-10,12-13,15H2,1H3,(H3,26,28,29,32).
What are the key properties of 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 551.51 g/mol, XLogP of 3.40, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(2-cyclohexyl-2-oxoethoxy)-[(3-fluoro-4-methoxyphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).