S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

C29H47N2O13PS2 — CID 123254849

About S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate

S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (PubChem CID 123254849) has the molecular formula C29H47N2O13PS2 and a molecular weight of 726.80 g/mol. Its IUPAC name is S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
• PubChem CID: 123254849
• Molecular Formula: C29H47N2O13PS2
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.23
• IUPAC Name: S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)(C)C(=O)SCCOCCOP(=O)(OCCOCCSC(=O)C(C)(C)C)OCC12CC1(O)C(C)(O)C(n1ccc(=O)[nH]c1=O)O2
• InChI: InChI=1S/C29H47N2O13PS2/c1-25(2,3)22(33)46-16-14-39-10-12-41-45(38,42-13-11-40-15-17-47-23(34)26(4,5)6)43-19-28-18-29(28,37)27(7,36)21(44-28)31-9-8-20(32)30-24(31)35/h8-9,21,36-37H,10-19H2,1-7H3,(H,30,32,35)
• InChIKey: UWCJWDPEJFENOU-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 201.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate (CID 123254849) is S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOCCOP(=O)(OCCOCCSC(=O)C(C)(C)C)OCC12CC1(O)C(C)(O)C(n1ccc(=O)[nH]c1=O)O2.

What is the InChIKey of S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

The InChIKey is UWCJWDPEJFENOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2O13PS2/c1-25(2,3)22(33)46-16-14-39-10-12-41-45(38,42-13-11-40-15-17-47-23(34)26(4,5)6)43-19-28-18-29(28,37)27(7,36)21(44-28)31-9-8-20(32)30-24(31)35/h8-9,21,36-37H,10-19H2,1-7H3,(H,30,32,35).

What are the key properties of S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate?

S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 726.80 g/mol, XLogP of 2.49, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[2-[2-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]ethoxy-[[3-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-1-yl]methoxy]phosphoryl]oxyethoxy]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 123254849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).