4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate

C122H189N16O30P3S — CID 156662966

About 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate

4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate (PubChem CID 156662966) has the molecular formula C122H189N16O30P3S and a molecular weight of 2484.93 g/mol. Its IUPAC name is 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
• PubChem CID: 156662966
• Molecular Formula: C122H189N16O30P3S
• Molecular Weight: 2484.93 g/mol
• Exact Mass: 2483.27
• IUPAC Name: 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate
• SMILES: [C-]#[N+]CCOP(=O)(OCCOC(=O)CCC(=O)OCCN(C)C(=O)c1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OCC[N+]#[C-])OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OC
• InChI: InChI=1S/C122H189N16O30P3S/c1-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61-72-152-96-81-94(82-97(153-73-62-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-2)106(96)156-74-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-3)118(146)135(10)71-78-154-102(140)66-67-103(141)155-79-80-159-169(148,157-75-68-123-7)166-95-83-101(136-84-92(6)115(143)134-122(136)147)163-99(95)86-161-170(149,158-76-69-124-8)167-108-100(165-120(110(108)151-12)138-90-129-105-113(138)131-121(133-117(105)145)132-114(142)91(4)5)87-162-171(172,160-77-70-125-9)168-107-98(85-139)164-119(109(107)150-11)137-89-128-104-111(126-88-127-112(104)137)130-116(144)93-64-59-58-60-65-93/h58-60,64-65,81-82,84,88-91,95,98-101,107-110,119-120,139H,13-57,61-63,66-80,83,85-87H2,1-6,10-12H3,(H,134,143,147)(H,126,127,130,144)(H2,131,132,133,142,145)/t95?,98-,99-,100-,101-,107?,108?,109+,110+,119-,120-,169?,170?,171?/m1/s1
• InChIKey: XXVJYSFNFJRCMX-VZAYVQLSSA-N
• XLogP: 24.78
• TPSA: 517.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 96
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2484.93
LogP ≤ 5	24.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

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-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

The IUPAC name of 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate (CID 156662966) is 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate.

What is the SMILES notation for 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

The canonical SMILES for 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate is [C-]#[N+]CCOP(=O)(OCCOC(=O)CCC(=O)OCCN(C)C(=O)c1cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OCC[N+]#[C-])OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OC)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OC.

What is the InChIKey of 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

The InChIKey is XXVJYSFNFJRCMX-VZAYVQLSSA-N. The full InChI is InChI=1S/C122H189N16O30P3S/c1-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61-72-152-96-81-94(82-97(153-73-62-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-2)106(96)156-74-63-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-3)118(146)135(10)71-78-154-102(140)66-67-103(141)155-79-80-159-169(148,157-75-68-123-7)166-95-83-101(136-84-92(6)115(143)134-122(136)147)163-99(95)86-161-170(149,158-76-69-124-8)167-108-100(165-120(110(108)151-12)138-90-129-105-113(138)131-121(133-117(105)145)132-114(142)91(4)5)87-162-171(172,160-77-70-125-9)168-107-98(85-139)164-119(109(107)150-11)137-89-128-104-111(126-88-127-112(104)137)130-116(144)93-64-59-58-60-65-93/h58-60,64-65,81-82,84,88-91,95,98-101,107-110,119-120,139H,13-57,61-63,66-80,83,85-87H2,1-6,10-12H3,(H,134,143,147)(H,126,127,130,144)(H2,131,132,133,142,145)/t95?,98-,99-,100-,101-,107?,108?,109+,110+,119-,120-,169?,170?,171?/m1/s1.

What are the key properties of 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate?

4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate has a molecular weight of 2484.93 g/mol, XLogP of 24.78, 96 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[2-[[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxyethyl] 1-O-[2-[methyl-(3,4,5-trioctadecoxybenzoyl)amino]ethyl] butanedioate is sourced from PubChem (CID 156662966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).