[3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid

C16H26N3O9PS — CID 102593922

About [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid

[3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid (PubChem CID 102593922) has the molecular formula C16H26N3O9PS and a molecular weight of 467.44 g/mol. Its IUPAC name is [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid.

Molecular Properties

• Compound Name: [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
• PubChem CID: 102593922
• Molecular Formula: C16H26N3O9PS
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.11
• IUPAC Name: [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
• SMILES: CCCCNC(=O)CCSP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C16H26N3O9PS/c1-2-3-6-17-11(21)5-8-30-29(25,26)28-14-10(9-20)27-15(13(14)23)19-7-4-12(22)18-16(19)24/h4,7,10,13-15,20,23H,2-3,5-6,8-9H2,1H3,(H,17,21)(H,25,26)(H,18,22,24)/t10-,13-,14-,15-/m1/s1
• InChIKey: AUFKTDITEMLSJI-JUDXGUMMSA-N
• XLogP: -0.69
• TPSA: 180.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	-0.69
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid?

The IUPAC name of [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid (CID 102593922) is [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid.

What is the SMILES notation for [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid?

The canonical SMILES for [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid is CCCCNC(=O)CCSP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid?

The InChIKey is AUFKTDITEMLSJI-JUDXGUMMSA-N. The full InChI is InChI=1S/C16H26N3O9PS/c1-2-3-6-17-11(21)5-8-30-29(25,26)28-14-10(9-20)27-15(13(14)23)19-7-4-12(22)18-16(19)24/h4,7,10,13-15,20,23H,2-3,5-6,8-9H2,1H3,(H,17,21)(H,25,26)(H,18,22,24)/t10-,13-,14-,15-/m1/s1.

What are the key properties of [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid?

[3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid has a molecular weight of 467.44 g/mol, XLogP of -0.69, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(butylamino)-3-oxopropyl]sulfanyl-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid is sourced from PubChem (CID 102593922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).