About [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate (PubChem CID 5254146) has the molecular formula C58H103N5O7S
and a molecular weight of 1014.56 g/mol. Its IUPAC name is [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate.
Molecular Properties
| Compound Name | [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate |
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| PubChem CID | 5254146 |
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| Molecular Formula | C58H103N5O7S |
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| Molecular Weight | 1014.56 g/mol |
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| Exact Mass | 1013.76 |
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| IUPAC Name | [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate |
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| SMILES | CCCCCCCCCCCCCCCC(=O)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C58H103N5O7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(64)67-46-48-53(69-50(65)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(57(68-48)63-47-60-52-55(63)61-58(59)62-56(52)71)70-51(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h47-48,53-54,57H,4-46H2,1-3H3,(H3,59,61,62,71) |
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| InChIKey | WRZLURWOAMZPKG-UHFFFAOYSA-N |
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| XLogP | 16.78 |
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| TPSA | 160.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 47 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1014.56 |
| LogP ≤ 5 | 16.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?
The IUPAC name of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate (CID 5254146) is [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate.
What is the SMILES notation for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?
The canonical SMILES for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC1OC(n2cnc3c(=S)nc(N)[nH]c32)C(OC(=O)CCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?
The InChIKey is WRZLURWOAMZPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H103N5O7S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(64)67-46-48-53(69-50(65)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54(57(68-48)63-47-60-52-55(63)61-58(59)62-56(52)71)70-51(66)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h47-48,53-54,57H,4-46H2,1-3H3,(H3,59,61,62,71).
What are the key properties of [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate?
[5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate has a molecular weight of 1014.56 g/mol, XLogP of 16.78, 47 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-di(hexadecanoyloxy)oxolan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 5254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).