(2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C25H45N2O9PS — CID 71054445

About (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

(2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 71054445) has the molecular formula C25H45N2O9PS and a molecular weight of 580.68 g/mol. Its IUPAC name is (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 71054445
• Molecular Formula: C25H45N2O9PS
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.26
• IUPAC Name: (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCCCCCCCC(C)OC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O)CSCC
• InChI: InChI=1S/C25H45N2O9PS/c1-5-7-8-9-10-11-12-19(4)35-20(17-38-6-2)15-33-37(31,32)34-16-22-21(28)13-23(36-22)27-14-18(3)24(29)26-25(27)30/h14,19-23,28H,5-13,15-17H2,1-4H3,(H,31,32)(H,26,29,30)
• InChIKey: VEMJYFRLSYQGOM-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 149.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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 (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 71054445) is (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCC(C)OC(COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O)CSCC.

What is the InChIKey of (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is VEMJYFRLSYQGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N2O9PS/c1-5-7-8-9-10-11-12-19(4)35-20(17-38-6-2)15-33-37(31,32)34-16-22-21(28)13-23(36-22)27-14-18(3)24(29)26-25(27)30/h14,19-23,28H,5-13,15-17H2,1-4H3,(H,31,32)(H,26,29,30).

What are the key properties of (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?

(2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 580.68 g/mol, XLogP of 3.90, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-decan-2-yloxy-3-ethylsulfanylpropyl) [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 71054445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).