(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

C106H172N12O20P2S2 — CID 162092364

About (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate

(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (PubChem CID 162092364) has the molecular formula C106H172N12O20P2S2 and a molecular weight of 2060.69 g/mol. Its IUPAC name is (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
• PubChem CID: 162092364
• Molecular Formula: C106H172N12O20P2S2
• Molecular Weight: 2060.69 g/mol
• Exact Mass: 2059.17
• IUPAC Name: (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
• SMILES: [C-]#[N+]CCOP(=S)(OCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OP(=S)(OCC[N+]#[C-])OCC1OC(n2ccc(NC(=O)CCC(=O)OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)nc2=O)CC1C)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CC
• InChI: InChI=1S/C106H172N12O20P2S2/c1-11-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-66-126-88-72-84(73-89(127-67-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-12-2)99(88)128-68-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-13-3)77-129-97(120)61-60-93(119)110-92-62-65-116(105(124)111-92)94-71-82(7)90(135-94)78-132-139(141,130-69-63-107-9)138-87-75-96(118-80-109-98-100(118)112-104(114-103(98)123)113-101(121)81(5)6)136-91(87)79-133-140(142,131-70-64-108-10)137-86-74-95(134-85(86)14-4)117-76-83(8)102(122)115-106(117)125/h62,65,72-73,76,80-82,85-87,90-91,94-96H,11-61,63-64,66-71,74-75,77-79H2,1-8H3,(H,115,122,125)(H,110,111,119,124)(H2,112,113,114,121,123)
• InChIKey: ZDUCIBRSIFMTOU-UHFFFAOYSA-N
• XLogP: 25.25
• TPSA: 357.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 82
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.69
LogP ≤ 5	25.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

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 (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?

The IUPAC name of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate (CID 162092364) is (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate.

What is the SMILES notation for (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?

The canonical SMILES for (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is [C-]#[N+]CCOP(=S)(OCC1OC(n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CC1OP(=S)(OCC[N+]#[C-])OCC1OC(n2ccc(NC(=O)CCC(=O)OCc3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)nc2=O)CC1C)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CC.

What is the InChIKey of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?

The InChIKey is ZDUCIBRSIFMTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H172N12O20P2S2/c1-11-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-66-126-88-72-84(73-89(127-67-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-12-2)99(88)128-68-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-13-3)77-129-97(120)61-60-93(119)110-92-62-65-116(105(124)111-92)94-71-82(7)90(135-94)78-132-139(141,130-69-63-107-9)138-87-75-96(118-80-109-98-100(118)112-104(114-103(98)123)113-101(121)81(5)6)136-91(87)79-133-140(142,131-70-64-108-10)137-86-74-95(134-85(86)14-4)117-76-83(8)102(122)115-106(117)125/h62,65,72-73,76,80-82,85-87,90-91,94-96H,11-61,63-64,66-71,74-75,77-79H2,1-8H3,(H,115,122,125)(H,110,111,119,124)(H2,112,113,114,121,123).

What are the key properties of (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate?

(3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate has a molecular weight of 2060.69 g/mol, XLogP of 25.25, 82 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trioctadecoxyphenyl)methyl 4-[[1-[5-[[[2-[[[2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 162092364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).