S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate

C17H26N2O17P2S2 — CID 11563864

About S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate

S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate (PubChem CID 11563864) has the molecular formula C17H26N2O17P2S2 and a molecular weight of 656.47 g/mol. Its IUPAC name is S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate.

Molecular Properties

• Compound Name: S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate
• PubChem CID: 11563864
• Molecular Formula: C17H26N2O17P2S2
• Molecular Weight: 656.47 g/mol
• Exact Mass: 656.01
• IUPAC Name: S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate
• SMILES: CC(=O)SSC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H26N2O17P2S2/c1-6(20)40-39-5-8-11(23)12(24)14(26)16(34-8)35-38(30,31)36-37(28,29)32-4-7-10(22)13(25)15(33-7)19-3-2-9(21)18-17(19)27/h2-3,7-8,10-16,22-26H,4-5H2,1H3,(H,28,29)(H,30,31)(H,18,21,27)/t7-,8-,10-,11+,12+,13-,14-,15-,16-/m1/s1
• InChIKey: CIVHEEMTHKMIFJ-PKSVKUJTSA-N
• XLogP: -2.86
• TPSA: 293.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.47
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', '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-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate?

The IUPAC name of S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate (CID 11563864) is S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate.

What is the SMILES notation for S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate?

The canonical SMILES for S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate is CC(=O)SSC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate?

The InChIKey is CIVHEEMTHKMIFJ-PKSVKUJTSA-N. The full InChI is InChI=1S/C17H26N2O17P2S2/c1-6(20)40-39-5-8-11(23)12(24)14(26)16(34-8)35-38(30,31)36-37(28,29)32-4-7-10(22)13(25)15(33-7)19-3-2-9(21)18-17(19)27/h2-3,7-8,10-16,22-26H,4-5H2,1H3,(H,28,29)(H,30,31)(H,18,21,27)/t7-,8-,10-,11+,12+,13-,14-,15-,16-/m1/s1.

What are the key properties of S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate?

S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate has a molecular weight of 656.47 g/mol, XLogP of -2.86, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for S-[[(2S,3R,4S,5R,6R)-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl] ethanethioate is sourced from PubChem (CID 11563864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).