About 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid
6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid (PubChem CID 170004055) has the molecular formula C18H29N3O7S2
and a molecular weight of 463.58 g/mol. Its IUPAC name is 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid.
Molecular Properties
| Compound Name | 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid |
|---|
| PubChem CID | 170004055 |
|---|
| Molecular Formula | C18H29N3O7S2 |
|---|
| Molecular Weight | 463.58 g/mol |
|---|
| Exact Mass | 463.14 |
|---|
| IUPAC Name | 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid |
|---|
| SMILES | O=C(O)CCCCCSSCCC(=O)NC1=NC(O)N(C2CC(O)C(CO)O2)C=C1 |
|---|
| InChI | InChI=1S/C18H29N3O7S2/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/h5,7,12-13,16,18,22-23,27H,1-4,6,8-11H2,(H,25,26)(H,19,20,24) |
|---|
| InChIKey | HWTPWPIPBNMHKL-UHFFFAOYSA-N |
|---|
| XLogP | 0.49 |
|---|
| TPSA | 151.92 Ų |
|---|
| H-Bond Donors | 5 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 463.58 |
| LogP ≤ 5 | 0.49 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'} |
|---|
Analyze 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
The IUPAC name of 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid (CID 170004055) is 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
The canonical SMILES for 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid is O=C(O)CCCCCSSCCC(=O)NC1=NC(O)N(C2CC(O)C(CO)O2)C=C1.
What is the InChIKey of 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
The InChIKey is HWTPWPIPBNMHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O7S2/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/h5,7,12-13,16,18,22-23,27H,1-4,6,8-11H2,(H,25,26)(H,19,20,24).
What are the key properties of 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid?
6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid has a molecular weight of 463.58 g/mol, XLogP of 0.49, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[[2-hydroxy-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2H-pyrimidin-4-yl]amino]-3-oxopropyl]disulfanyl]hexanoic acid is sourced from PubChem (CID 170004055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).