[(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate

C182H301N12O28PS — CID 159873315

About [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate

[(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate (PubChem CID 159873315) has the molecular formula C182H301N12O28PS and a molecular weight of 3168.51 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate
• PubChem CID: 159873315
• Molecular Formula: C182H301N12O28PS
• Molecular Weight: 3168.51 g/mol
• Exact Mass: 3166.20
• IUPAC Name: [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate
• SMILES: CCCCCCCCCCCCCCCCCCOc1ccc(C(NC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)c2ccccc2)c(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NC(c1ccccc1)c1ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC)OC1[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OCCOC
• InChI: InChI=1S/C101H164N9O18PS.C81H137N3O10/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-67-119-82-63-62-81(91(120-68-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2)92(82)121-69-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)89(80-60-55-54-56-61-80)104-86(112)64-65-88(113)126-83-73-87(109-74-79(6)97(115)108-101(109)117)125-85(83)76-124-129(130,123-70-66-102-7)128-93-84(75-111)127-99(94(93)122-72-71-118-8)110-77-103-90-95(110)105-100(107-98(90)116)106-96(114)78(4)5;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-53-62-90-71-59-58-70(77(69-56-51-50-52-57-69)82-74(86)60-61-76(87)94-72-65-75(93-73(72)67-85)84-66-68(4)80(88)83-81(84)89)78(91-63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)79(71)92-64-55-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h54-56,60-63,74,77-78,83-85,87,89,93-94,99,111H,9-53,57-59,64-73,75-76H2,1-6,8H3,(H,104,112)(H,108,115,117)(H2,105,106,107,114,116);50-52,56-59,66,72-73,75,77,85H,5-49,53-55,60-65,67H2,1-4H3,(H,82,86)(H,83,88,89)/t83?,84-,85-,87-,89?,93?,94+,99-,129?;72?,73-,75-,77?/m11/s1
• InChIKey: NSOVWFYSVJJMMG-YXRRGJKTSA-N
• XLogP: 44.51
• TPSA: 487.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 141
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3168.51
LogP ≤ 5	44.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

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 [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate?

The IUPAC name of [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate (CID 159873315) is [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate.

What is the SMILES notation for [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate?

The canonical SMILES for [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate is CCCCCCCCCCCCCCCCCCOc1ccc(C(NC(=O)CCC(=O)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)c2ccccc2)c(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OC(=O)CCC(=O)NC(c1ccccc1)c1ccc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC)OC1[C@@H](CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H]1OCCOC.

What is the InChIKey of [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate?

The InChIKey is NSOVWFYSVJJMMG-YXRRGJKTSA-N. The full InChI is InChI=1S/C101H164N9O18PS.C81H137N3O10/c1-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57-67-119-82-63-62-81(91(120-68-58-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-2)92(82)121-69-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-3)89(80-60-55-54-56-61-80)104-86(112)64-65-88(113)126-83-73-87(109-74-79(6)97(115)108-101(109)117)125-85(83)76-124-129(130,123-70-66-102-7)128-93-84(75-111)127-99(94(93)122-72-71-118-8)110-77-103-90-95(110)105-100(107-98(90)116)106-96(114)78(4)5;1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-53-62-90-71-59-58-70(77(69-56-51-50-52-57-69)82-74(86)60-61-76(87)94-72-65-75(93-73(72)67-85)84-66-68(4)80(88)83-81(84)89)78(91-63-54-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)79(71)92-64-55-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h54-56,60-63,74,77-78,83-85,87,89,93-94,99,111H,9-53,57-59,64-73,75-76H2,1-6,8H3,(H,104,112)(H,108,115,117)(H2,105,106,107,114,116);50-52,56-59,66,72-73,75,77,85H,5-49,53-55,60-65,67H2,1-4H3,(H,82,86)(H,83,88,89)/t83?,84-,85-,87-,89?,93?,94+,99-,129?;72?,73-,75-,77?/m11/s1.

What are the key properties of [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate?

[(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate has a molecular weight of 3168.51 g/mol, XLogP of 44.51, 141 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate;[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[[phenyl-(2,3,4-trioctadecoxyphenyl)methyl]amino]butanoate is sourced from PubChem (CID 159873315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).