S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate

C67H95N13O41P6S5 — CID 11126160

About S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate

S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate (PubChem CID 11126160) has the molecular formula C67H95N13O41P6S5 and a molecular weight of 2084.73 g/mol. Its IUPAC name is S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate
• PubChem CID: 11126160
• Molecular Formula: C67H95N13O41P6S5
• Molecular Weight: 2084.73 g/mol
• Exact Mass: 2083.28
• IUPAC Name: S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate
• SMILES: CC(=O)SCCOP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C67H95N13O41P6S5/c1-36-29-79(66(91)74-61(36)86)59-24-43(117-123(96,97)102-14-19-128-38(3)81)49(116-59)32-108-124(98,103-15-20-129-39(4)82)118-44-25-56(76-11-8-53(68)71-63(76)88)112-50(44)33-109-125(99,104-16-21-130-40(5)83)119-45-26-57(77-12-9-54(69)72-64(77)89)113-51(45)34-110-126(100,105-17-22-131-41(6)84)120-46-27-58(78-13-10-55(70)73-65(78)90)114-52(46)35-111-127(101,106-18-23-132-42(7)85)121-47-28-60(115-48(47)31-107-122(93,94)95)80-30-37(2)62(87)75-67(80)92/h8-13,29-30,43-52,56-60H,14-28,31-35H2,1-7H3,(H,96,97)(H2,68,71,88)(H2,69,72,89)(H2,70,73,90)(H,74,86,91)(H,75,87,92)(H2,93,94,95)/t43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,56+,57+,58+,59+,60+,124?,125?,126?,127?/m0/s1
• InChIKey: SSOZWRJBMZWVHW-YZFYFQMDSA-N
• XLogP: 3.77
• TPSA: 725.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 54
• Rotatable Bonds: 50
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.73
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	54

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-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate?

The IUPAC name of S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate (CID 11126160) is S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate?

The canonical SMILES for S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate is CC(=O)SCCOP(=O)(O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(OCCSC(C)=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate?

The InChIKey is SSOZWRJBMZWVHW-YZFYFQMDSA-N. The full InChI is InChI=1S/C67H95N13O41P6S5/c1-36-29-79(66(91)74-61(36)86)59-24-43(117-123(96,97)102-14-19-128-38(3)81)49(116-59)32-108-124(98,103-15-20-129-39(4)82)118-44-25-56(76-11-8-53(68)71-63(76)88)112-50(44)33-109-125(99,104-16-21-130-40(5)83)119-45-26-57(77-12-9-54(69)72-64(77)89)113-51(45)34-110-126(100,105-17-22-131-41(6)84)120-46-27-58(78-13-10-55(70)73-65(78)90)114-52(46)35-111-127(101,106-18-23-132-42(7)85)121-47-28-60(115-48(47)31-107-122(93,94)95)80-30-37(2)62(87)75-67(80)92/h8-13,29-30,43-52,56-60H,14-28,31-35H2,1-7H3,(H,96,97)(H2,68,71,88)(H2,69,72,89)(H2,70,73,90)(H,74,86,91)(H,75,87,92)(H2,93,94,95)/t43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,56+,57+,58+,59+,60+,124?,125?,126?,127?/m0/s1.

What are the key properties of S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate?

S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate has a molecular weight of 2084.73 g/mol, XLogP of 3.77, 50 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-2-[[2-acetylsulfanylethoxy-[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxyethyl] ethanethioate is sourced from PubChem (CID 11126160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).