1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium

C36H62N5O11PS — CID 10941796

About 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium

1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium (PubChem CID 10941796) has the molecular formula C36H62N5O11PS and a molecular weight of 803.96 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium
• PubChem CID: 10941796
• Molecular Formula: C36H62N5O11PS
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.39
• IUPAC Name: 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.Cc1cn([C@H]2C[C@H](OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H27N4O11PS.C16H36N/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(34-15)8-32-36(31,37)35-12-4-16(33-13(12)7-25)24-6-10(2)18(28)22-20(24)30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,37)(H,21,27,29)(H,22,28,30);5-16H2,1-4H3/q;+1/p-1/t11-,12-,13+,14+,15+,16+,36?;/m0./s1
• InChIKey: RFKWDWKEXPLPLX-JOKAGSIPSA-M
• XLogP: 2.62
• TPSA: 210.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium (CID 10941796) is 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium.

What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.Cc1cn([C@H]2C[C@H](OP([O-])(=S)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

The InChIKey is RFKWDWKEXPLPLX-JOKAGSIPSA-M. The full InChI is InChI=1S/C20H27N4O11PS.C16H36N/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(34-15)8-32-36(31,37)35-12-4-16(33-13(12)7-25)24-6-10(2)18(28)22-20(24)30;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,37)(H,21,27,29)(H,22,28,30);5-16H2,1-4H3/q;+1/p-1/t11-,12-,13+,14+,15+,16+,36?;/m0./s1.

What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium?

1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium has a molecular weight of 803.96 g/mol, XLogP of 2.62, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-hydroxy-5-[[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione;tetrabutylazanium is sourced from PubChem (CID 10941796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).