4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate

C102H164N10O21P2S2 — CID 159480245

About 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate

4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate (PubChem CID 159480245) has the molecular formula C102H164N10O21P2S2 and a molecular weight of 1992.57 g/mol. Its IUPAC name is 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
• PubChem CID: 159480245
• Molecular Formula: C102H164N10O21P2S2
• Molecular Weight: 1992.57 g/mol
• Exact Mass: 1991.10
• IUPAC Name: 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate
• SMILES: [C-]#[N+]CCOP(=S)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)OCc1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=S)(OCC[N+]#[C-])OC1CC(n2cnc3c(C)ncnc32)OC1CO
• InChI: InChI=1S/C102H164N10O21P2S2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-61-120-86-66-82(67-87(121-62-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2)97(86)122-63-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)74-123-94(114)57-58-95(115)131-83-68-91(110-71-79(4)99(116)108-101(110)118)129-89(83)75-126-135(137,125-65-60-104-8)133-85-70-92(111-72-80(5)100(117)109-102(111)119)130-90(85)76-127-134(136,124-64-59-103-7)132-84-69-93(128-88(84)73-113)112-78-107-96-81(6)105-77-106-98(96)112/h66-67,71-72,77-78,83-85,88-93,113H,9-65,68-70,73-76H2,1-6H3,(H,108,116,118)(H,109,117,119)
• InChIKey: LWXIWPQAUMLIFU-UHFFFAOYSA-N
• XLogP: 23.19
• TPSA: 345.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 80
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.57
LogP ≤ 5	23.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?

The IUPAC name of 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate (CID 159480245) is 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate.

What is the SMILES notation for 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?

The canonical SMILES for 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate is [C-]#[N+]CCOP(=S)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)OCc1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=S)(OCC[N+]#[C-])OC1CC(n2cnc3c(C)ncnc32)OC1CO.

What is the InChIKey of 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?

The InChIKey is LWXIWPQAUMLIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H164N10O21P2S2/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-61-120-86-66-82(67-87(121-62-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2)97(86)122-63-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)74-123-94(114)57-58-95(115)131-83-68-91(110-71-79(4)99(116)108-101(110)118)129-89(83)75-126-135(137,125-65-60-104-8)133-85-70-92(111-72-80(5)100(117)109-102(111)119)130-90(85)76-127-134(136,124-64-59-103-7)132-84-69-93(128-88(84)73-113)112-78-107-96-81(6)105-77-106-98(96)112/h66-67,71-72,77-78,83-85,88-93,113H,9-65,68-70,73-76H2,1-6H3,(H,108,116,118)(H,109,117,119).

What are the key properties of 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate?

4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate has a molecular weight of 1992.57 g/mol, XLogP of 23.19, 80 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[[[2-[[[2-(hydroxymethyl)-5-(6-methylpurin-9-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 1-O-[(3,4,5-trioctadecoxyphenyl)methyl] butanedioate is sourced from PubChem (CID 159480245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).