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

C56H81BrN16O27P4S4 — CID 174043819

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

1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174043819) has the molecular formula C56H81BrN16O27P4S4 and a molecular weight of 1742.42 g/mol. Its IUPAC name is 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 174043819
• Molecular Formula: C56H81BrN16O27P4S4
• Molecular Weight: 1742.42 g/mol
• Exact Mass: 1740.25
• IUPAC Name: 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2CC(OP(=S)(OCCOCCOCCN)OC[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](N4C=C(Br)C(=O)NC4O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C56H81BrN16O27P4S4/c1-27(2)29-14-42(69-7-4-40(59)63-53(69)78)93-36(29)22-91-104(108,87-13-12-86-11-10-85-9-6-58)100-34-18-44(71-19-28(3)49(75)67-55(71)80)95-39(34)25-90-103(84,107)99-33-17-46(73-26-62-47-48(73)65-52(61)66-51(47)77)96-38(33)24-89-102(83,106)98-32-16-43(70-8-5-41(60)64-54(70)79)94-37(32)23-88-101(82,105)97-31-15-45(92-35(31)21-74)72-20-30(57)50(76)68-56(72)81/h4-5,7-8,19-20,26-27,29,31-39,42-46,56,74,81H,6,9-18,21-25,58H2,1-3H3,(H,68,76)(H,82,105)(H,83,106)(H,84,107)(H2,59,63,78)(H2,60,64,79)(H,67,75,80)(H3,61,65,66,77)/t29?,31?,32?,33?,34?,35-,36-,37-,38-,39-,42-,43-,44-,45-,46-,56?,101?,102?,103?,104?/m1/s1
• InChIKey: KRXGOCUBJRBTFB-UQGVTNRFSA-N
• XLogP: 0.02
• TPSA: 570.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 36
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1742.42
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

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,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174043819) is 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CC(OP(=S)(OCCOCCOCCN)OC[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](N4C=C(Br)C(=O)NC4O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

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

The InChIKey is KRXGOCUBJRBTFB-UQGVTNRFSA-N. The full InChI is InChI=1S/C56H81BrN16O27P4S4/c1-27(2)29-14-42(69-7-4-40(59)63-53(69)78)93-36(29)22-91-104(108,87-13-12-86-11-10-85-9-6-58)100-34-18-44(71-19-28(3)49(75)67-55(71)80)95-39(34)25-90-103(84,107)99-33-17-46(73-26-62-47-48(73)65-52(61)66-51(47)77)96-38(33)24-89-102(83,106)98-32-16-43(70-8-5-41(60)64-54(70)79)94-37(32)23-88-101(82,105)97-31-15-45(92-35(31)21-74)72-20-30(57)50(76)68-56(72)81/h4-5,7-8,19-20,26-27,29,31-39,42-46,56,74,81H,6,9-18,21-25,58H2,1-3H3,(H,68,76)(H,82,105)(H,83,106)(H,84,107)(H2,59,63,78)(H2,60,64,79)(H,67,75,80)(H3,61,65,66,77)/t29?,31?,32?,33?,34?,35-,36-,37-,38-,39-,42-,43-,44-,45-,46-,56?,101?,102?,103?,104?/m1/s1.

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

1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 1742.42 g/mol, XLogP of 0.02, 36 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5R)-4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxy-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-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174043819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).