About [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 135529004) has the molecular formula C24H30N6O8
and a molecular weight of 530.54 g/mol. Its IUPAC name is [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
Molecular Properties
| Compound Name | [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate |
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| PubChem CID | 135529004 |
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| Molecular Formula | C24H30N6O8 |
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| Molecular Weight | 530.54 g/mol |
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| Exact Mass | 530.21 |
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| IUPAC Name | [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate |
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| SMILES | CC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21 |
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| InChI | InChI=1S/C24H30N6O8/c1-14(2)18(27-24(34)37-9-16-7-5-4-6-8-16)22(33)36-11-17(10-35-15(3)31)38-13-30-12-26-19-20(30)28-23(25)29-21(19)32/h4-8,12,14,17-18H,9-11,13H2,1-3H3,(H,27,34)(H3,25,28,29,32)/t17?,18-/m0/s1 |
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| InChIKey | MPEPPXVLNHJWMG-ZVAWYAOSSA-N |
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| XLogP | 1.10 |
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| TPSA | 189.75 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 12 |
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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 | 530.54 |
| LogP ≤ 5 | 1.10 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 135529004) is [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(=O)OCC(COC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MPEPPXVLNHJWMG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H30N6O8/c1-14(2)18(27-24(34)37-9-16-7-5-4-6-8-16)22(33)36-11-17(10-35-15(3)31)38-13-30-12-26-19-20(30)28-23(25)29-21(19)32/h4-8,12,14,17-18H,9-11,13H2,1-3H3,(H,27,34)(H3,25,28,29,32)/t17?,18-/m0/s1.
What are the key properties of [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 530.54 g/mol, XLogP of 1.10, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 135529004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).