[(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate

C26H34N2O21P2S — CID 174013689

About [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate

[(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate (PubChem CID 174013689) has the molecular formula C26H34N2O21P2S and a molecular weight of 804.57 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate
• PubChem CID: 174013689
• Molecular Formula: C26H34N2O21P2S
• Molecular Weight: 804.57 g/mol
• Exact Mass: 804.09
• IUPAC Name: [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate
• SMILES: C#C[C@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@H](COC(C)=O)OC(C)=O)C(O)C(OC(C)=O)C2OC(C)=O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C26H34N2O21P2S/c1-6-26(37)22(35)16(46-24(26)28-8-7-17(33)27-25(28)36)10-42-51(40,52)49-50(38,39)48-23-21(45-14(5)32)20(44-13(4)31)18(34)19(47-23)15(43-12(3)30)9-41-11(2)29/h1,7-8,15-16,18-24,34-35,37H,9-10H2,2-5H3,(H,38,39)(H,40,52)(H,27,33,36)/t15-,16+,18?,19?,20?,21?,22+,23?,24+,26-,51?/m0/s1
• InChIKey: HSVOKMRAWZQBEB-VJNVMYAQSA-N
• XLogP: -3.03
• TPSA: 324.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.57
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate (CID 174013689) is [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate.

What is the SMILES notation for [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate?

The canonical SMILES for [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate is C#C[C@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@H](COC(C)=O)OC(C)=O)C(O)C(OC(C)=O)C2OC(C)=O)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate?

The InChIKey is HSVOKMRAWZQBEB-VJNVMYAQSA-N. The full InChI is InChI=1S/C26H34N2O21P2S/c1-6-26(37)22(35)16(46-24(26)28-8-7-17(33)27-25(28)36)10-42-51(40,52)49-50(38,39)48-23-21(45-14(5)32)20(44-13(4)31)18(34)19(47-23)15(43-12(3)30)9-41-11(2)29/h1,7-8,15-16,18-24,34-35,37H,9-10H2,2-5H3,(H,38,39)(H,40,52)(H,27,33,36)/t15-,16+,18?,19?,20?,21?,22+,23?,24+,26-,51?/m0/s1.

What are the key properties of [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate?

[(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate has a molecular weight of 804.57 g/mol, XLogP of -3.03, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxy-2-[4,5-diacetyloxy-6-[[[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3-hydroxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 174013689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).