3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide

C23H38N3O8P3S2 — CID 158702669

About 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide

3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide (PubChem CID 158702669) has the molecular formula C23H38N3O8P3S2 and a molecular weight of 641.63 g/mol. Its IUPAC name is 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide.

Molecular Properties

• Compound Name: 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide
• PubChem CID: 158702669
• Molecular Formula: C23H38N3O8P3S2
• Molecular Weight: 641.63 g/mol
• Exact Mass: 641.13
• IUPAC Name: 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide
• SMILES: CCC(=O)CCCCCNC(=O)CCSSCCC(=O)n1c(=O)ccn([C@H]2CC(O)[C@@H](COPPP)O2)c1=O
• InChI: InChI=1S/C23H38N3O8P3S2/c1-2-16(27)6-4-3-5-10-24-19(29)8-12-38-39-13-9-21(31)26-20(30)7-11-25(23(26)32)22-14-17(28)18(34-22)15-33-36-37-35/h7,11,17-18,22,28,36-37H,2-6,8-10,12-15,35H2,1H3,(H,24,29)/t17?,18-,22-/m1/s1
• InChIKey: GUFVHDPNEISHPN-WMISUKIASA-N
• XLogP: 3.11
• TPSA: 145.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide?

The IUPAC name of 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide (CID 158702669) is 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide.

What is the SMILES notation for 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide?

The canonical SMILES for 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide is CCC(=O)CCCCCNC(=O)CCSSCCC(=O)n1c(=O)ccn([C@H]2CC(O)[C@@H](COPPP)O2)c1=O.

What is the InChIKey of 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide?

The InChIKey is GUFVHDPNEISHPN-WMISUKIASA-N. The full InChI is InChI=1S/C23H38N3O8P3S2/c1-2-16(27)6-4-3-5-10-24-19(29)8-12-38-39-13-9-21(31)26-20(30)7-11-25(23(26)32)22-14-17(28)18(34-22)15-33-36-37-35/h7,11,17-18,22,28,36-37H,2-6,8-10,12-15,35H2,1H3,(H,24,29)/t17?,18-,22-/m1/s1.

What are the key properties of 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide?

3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide has a molecular weight of 641.63 g/mol, XLogP of 3.11, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[3-[(2R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-3-oxopropyl]disulfanyl]-N-(6-oxooctyl)propanamide is sourced from PubChem (CID 158702669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).