acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate

C22H31N2O11PS2 — CID 169257075

About acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate

acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate (PubChem CID 169257075) has the molecular formula C22H31N2O11PS2 and a molecular weight of 594.60 g/mol. Its IUPAC name is acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate.

Molecular Properties

• Compound Name: acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate
• PubChem CID: 169257075
• Molecular Formula: C22H31N2O11PS2
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.11
• IUPAC Name: acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate
• SMILES: C#C.Cc1cn(C2C=C[C@@H](COP(=O)(OCCSC(=O)CCO)OCCSC(=O)CCO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H29N2O11PS2.C2H2/c1-14-12-22(20(28)21-19(14)27)16-3-2-15(33-16)13-32-34(29,30-8-10-35-17(25)4-6-23)31-9-11-36-18(26)5-7-24;1-2/h2-3,12,15-16,23-24H,4-11,13H2,1H3,(H,21,27,28);1-2H/t15-,16?;/m0./s1
• InChIKey: YTIPIABDKVTNFB-VPVGQWTESA-N
• XLogP: 0.99
• TPSA: 183.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.60
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate?

The IUPAC name of acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate (CID 169257075) is acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate.

What is the SMILES notation for acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate?

The canonical SMILES for acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate is C#C.Cc1cn(C2C=C[C@@H](COP(=O)(OCCSC(=O)CCO)OCCSC(=O)CCO)O2)c(=O)[nH]c1=O.

What is the InChIKey of acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate?

The InChIKey is YTIPIABDKVTNFB-VPVGQWTESA-N. The full InChI is InChI=1S/C20H29N2O11PS2.C2H2/c1-14-12-22(20(28)21-19(14)27)16-3-2-15(33-16)13-32-34(29,30-8-10-35-17(25)4-6-23)31-9-11-36-18(26)5-7-24;1-2/h2-3,12,15-16,23-24H,4-11,13H2,1H3,(H,21,27,28);1-2H/t15-,16?;/m0./s1.

What are the key properties of acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate?

acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate has a molecular weight of 594.60 g/mol, XLogP of 0.99, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;S-[2-[2-(3-hydroxypropanoylsulfanyl)ethoxy-[[(2S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] 3-hydroxypropanethioate is sourced from PubChem (CID 169257075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).