1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C60H84BrN15O28P4S4 — CID 167542442

About 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 167542442) has the molecular formula C60H84BrN15O28P4S4 and a molecular weight of 1795.48 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 167542442
• Molecular Formula: C60H84BrN15O28P4S4
• Molecular Weight: 1795.48 g/mol
• Exact Mass: 1793.26
• IUPAC Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CC(OP(=S)(OCCOCCOCCCC(=O)C(C)C)O[C@H]3O[C@@H](n4ccc(N)nc4=O)CC3C(C)C)[C@@H](COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cc(Br)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C60H84BrN15O28P4S4/c1-29(2)32-17-45(72-10-8-43(62)66-57(72)82)99-55(32)104-108(112,91-16-15-90-14-13-89-12-6-7-34(78)30(3)4)103-38-21-47(74-22-31(5)52(79)70-59(74)84)97-42(38)27-94-107(88,111)102-37-20-49(76-28-65-50-51(76)68-56(64)69-54(50)81)98-41(37)26-93-106(87,110)101-36-19-46(73-11-9-44(63)67-58(73)83)96-40(36)25-92-105(86,109)100-35-18-48(95-39(35)24-77)75-23-33(61)53(80)71-60(75)85/h8-11,22-23,28-30,32,35-42,45-49,55,77H,6-7,12-21,24-27H2,1-5H3,(H,86,109)(H,87,110)(H,88,111)(H2,62,66,82)(H2,63,67,83)(H,70,79,84)(H,71,80,85)(H3,64,68,69,81)/t32?,35?,36?,37?,38?,39-,40-,41-,42-,45-,46-,47-,48-,49-,55-,105?,106?,107?,108?/m1/s1
• InChIKey: BJFUEKYRHLBAJA-PHKHOTKFSA-N
• XLogP: 1.75
• TPSA: 566.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.48
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 167542442) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(OP(=S)(OCCOCCOCCCC(=O)C(C)C)O[C@H]3O[C@@H](n4ccc(N)nc4=O)CC3C(C)C)[C@@H](COP(O)(=S)OC3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(O)(=S)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)OC3C[C@H](n4cc(Br)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is BJFUEKYRHLBAJA-PHKHOTKFSA-N. The full InChI is InChI=1S/C60H84BrN15O28P4S4/c1-29(2)32-17-45(72-10-8-43(62)66-57(72)82)99-55(32)104-108(112,91-16-15-90-14-13-89-12-6-7-34(78)30(3)4)103-38-21-47(74-22-31(5)52(79)70-59(74)84)97-42(38)27-94-107(88,111)102-37-20-49(76-28-65-50-51(76)68-56(64)69-54(50)81)98-41(37)26-93-106(87,110)101-36-19-46(73-11-9-44(63)67-58(73)83)96-40(36)25-92-105(86,109)100-35-18-48(95-39(35)24-77)75-23-33(61)53(80)71-60(75)85/h8-11,22-23,28-30,32,35-42,45-49,55,77H,6-7,12-21,24-27H2,1-5H3,(H,86,109)(H,87,110)(H,88,111)(H2,62,66,82)(H2,63,67,83)(H,70,79,84)(H,71,80,85)(H3,64,68,69,81)/t32?,35?,36?,37?,38?,39-,40-,41-,42-,45-,46-,47-,48-,49-,55-,105?,106?,107?,108?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1795.48 g/mol, XLogP of 1.75, 38 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]oxy-[2-[2-(5-methyl-4-oxohexoxy)ethoxy]ethoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 167542442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).