About 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid
6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid (PubChem CID 90346065) has the molecular formula C18H27N3O7S2
and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid.
Molecular Properties
| Compound Name | 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid |
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| PubChem CID | 90346065 |
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| Molecular Formula | C18H27N3O7S2 |
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| Molecular Weight | 461.56 g/mol |
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| Exact Mass | 461.13 |
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| IUPAC Name | 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid |
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| SMILES | O=C(O)CCCCCSSCCC(=O)Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1 |
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| InChI | InChI=1S/C18H27N3O7S2/c22-11-13-12(23)10-16(28-13)21-7-5-14(20-18(21)27)19-15(24)6-9-30-29-8-3-1-2-4-17(25)26/h5,7,12-13,16,22-23H,1-4,6,8-11H2,(H,25,26)(H,19,20,24,27) |
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| InChIKey | JCPIEVPWFXTENU-UHFFFAOYSA-N |
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| XLogP | 1.24 |
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| TPSA | 150.98 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.56 |
| LogP ≤ 5 | 1.24 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
The IUPAC name of 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid (CID 90346065) is 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
The canonical SMILES for 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid is O=C(O)CCCCCSSCCC(=O)Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1.
What is the InChIKey of 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
The InChIKey is JCPIEVPWFXTENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7S2/c22-11-13-12(23)10-16(28-13)21-7-5-14(20-18(21)27)19-15(24)6-9-30-29-8-3-1-2-4-17(25)26/h5,7,12-13,16,22-23H,1-4,6,8-11H2,(H,25,26)(H,19,20,24,27).
What are the key properties of 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid has a molecular weight of 461.56 g/mol, XLogP of 1.24, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid is sourced from PubChem (CID 90346065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).