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

C58H83BrN16O29P4S4 — CID 174134983

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

1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174134983) has the molecular formula C58H83BrN16O29P4S4 and a molecular weight of 1800.45 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174134983
• Molecular Formula: C58H83BrN16O29P4S4
• Molecular Weight: 1800.45 g/mol
• Exact Mass: 1798.25
• IUPAC Name: 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COC1[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=S)(OCCOCCOCCN)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@H]2C(C)C)[C@@H](COP(O)(=S)O[C@@H]2C(OC)[C@H](n3cc(Br)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C58H83BrN16O29P4S4/c1-27(2)29-16-40(71-9-6-38(61)65-55(71)80)96-34(29)22-95-108(112,91-15-14-90-13-12-89-11-8-60)102-32-18-41(73-19-28(3)49(77)69-57(73)82)97-36(32)24-92-105(84,109)101-31-17-42(75-26-64-43-48(75)67-54(63)68-51(43)79)98-35(31)23-93-106(85,110)104-45-37(100-52(47(45)88-5)72-10-7-39(62)66-56(72)81)25-94-107(86,111)103-44-33(21-76)99-53(46(44)87-4)74-20-30(59)50(78)70-58(74)83/h6-7,9-10,19-20,26-27,29,31-37,40-42,44-47,52-53,76H,8,11-18,21-25,60H2,1-5H3,(H,84,109)(H,85,110)(H,86,111)(H2,61,65,80)(H2,62,66,81)(H,69,77,82)(H,70,78,83)(H3,63,67,68,79)/t29-,31+,32+,33+,34+,35+,36+,37+,40+,41+,42+,44-,45-,46?,47?,52+,53+,105?,106?,107?,108?/m0/s1
• InChIKey: RDHUUMADKNQEMD-IDUMUIIFSA-N
• XLogP: -0.19
• TPSA: 591.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 38
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.45
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174134983) is 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC1[C@@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=S)(OCCOCCOCCN)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@H]2C(C)C)[C@@H](COP(O)(=S)O[C@@H]2C(OC)[C@H](n3cc(Br)c(=O)[nH]c3=O)O[C@@H]2CO)O[C@H]1n1ccc(N)nc1=O.

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

The InChIKey is RDHUUMADKNQEMD-IDUMUIIFSA-N. The full InChI is InChI=1S/C58H83BrN16O29P4S4/c1-27(2)29-16-40(71-9-6-38(61)65-55(71)80)96-34(29)22-95-108(112,91-15-14-90-13-12-89-11-8-60)102-32-18-41(73-19-28(3)49(77)69-57(73)82)97-36(32)24-92-105(84,109)101-31-17-42(75-26-64-43-48(75)67-54(63)68-51(43)79)98-35(31)23-93-106(85,110)104-45-37(100-52(47(45)88-5)72-10-7-39(62)66-56(72)81)25-94-107(86,111)103-44-33(21-76)99-53(46(44)87-4)74-20-30(59)50(78)70-58(74)83/h6-7,9-10,19-20,26-27,29,31-37,40-42,44-47,52-53,76H,8,11-18,21-25,60H2,1-5H3,(H,84,109)(H,85,110)(H,86,111)(H2,61,65,80)(H2,62,66,81)(H,69,77,82)(H,70,78,83)(H3,63,67,68,79)/t29-,31+,32+,33+,34+,35+,36+,37+,40+,41+,42+,44-,45-,46?,47?,52+,53+,105?,106?,107?,108?/m0/s1.

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

1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1800.45 g/mol, XLogP of -0.19, 38 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174134983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).