About 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one
2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one (PubChem CID 136953852) has the molecular formula C26H30N5O7P
and a molecular weight of 555.53 g/mol. Its IUPAC name is 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one.
Molecular Properties
| Compound Name | 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one |
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| PubChem CID | 136953852 |
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| Molecular Formula | C26H30N5O7P |
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| Molecular Weight | 555.53 g/mol |
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| Exact Mass | 555.19 |
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| IUPAC Name | 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one |
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| SMILES | COc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C |
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| InChI | InChI=1S/C26H30N5O7P/c1-18-8-9-20(14-22(18)35-2)21(32)16-38-39(34,37-15-19-6-4-3-5-7-19)13-12-36-11-10-31-17-28-23-24(31)29-26(27)30-25(23)33/h3-9,14,17H,10-13,15-16H2,1-2H3,(H3,27,29,30,33) |
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| InChIKey | UHSDZLXKEWUXKO-UHFFFAOYSA-N |
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| XLogP | 3.34 |
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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 | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 555.53 |
| LogP ≤ 5 | 3.34 |
| 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-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one (CID 136953852) is 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one is COc1cc(C(=O)COP(=O)(CCOCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccccc2)ccc1C.
What is the InChIKey of 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
The InChIKey is UHSDZLXKEWUXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O7P/c1-18-8-9-20(14-22(18)35-2)21(32)16-38-39(34,37-15-19-6-4-3-5-7-19)13-12-36-11-10-31-17-28-23-24(31)29-26(27)30-25(23)33/h3-9,14,17H,10-13,15-16H2,1-2H3,(H3,27,29,30,33).
What are the key properties of 2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[2-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one has a molecular weight of 555.53 g/mol, XLogP of 3.34, 14 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-[[2-(3-methoxy-4-methylphenyl)-2-oxoethoxy]-phenylmethoxyphosphoryl]ethoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 136953852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).