[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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

C124H189N15O25P2S2 — CID 140922589

IUPAC[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])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(NC(=O)c4ccccc4)ncnc32)[C@H]1OCCOC
InChIInChI=1S/C124H189N15O25P2S2/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-62-75-150-97-70-69-96(108(151-76-63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-2)109(97)152-77-64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)105(94-65-58-56-59-66-94)131-102(141)71-72-104(142)160-98-84-103(137-85-93(6)118(144)136-124(137)147)159-100(98)87-157-165(167,155-78-73-125-7)164-111-101(162-122(113(111)154-83-81-149-10)139-91-130-107-116(139)133-123(135-120(107)146)134-117(143)92(4)5)88-158-166(168,156-79-74-126-8)163-110-99(86-140)161-121(112(110)153-82-80-148-9)138-90-129-106-114(127-89-128-115(106)138)132-119(145)95-67-60-57-61-68-95/h56-61,65-70,85,89-92,98-101,103,105,110-113,121-122,140H,11-55,62-64,71-84,86-88H2,1-6,9-10H3,(H,131,141)(H,136,144,147)(H,127,128,132,145)(H2,133,134,135,143,146)/t98?,99-,100-,101-,103-,105?,110?,111?,112+,113+,121-,122-,165?,166?/m1/s1
InChIKeyPODPOFKBBDKCFZ-ZCELQUISSA-N
MW2416.04 g/mol
LogP25.45
Rot. Bonds93

About [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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 (PubChem CID 140922589) has the molecular formula C124H189N15O25P2S2 and a molecular weight of 2416.04 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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.

Molecular Properties

Compound Name[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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
PubChem CID140922589
Molecular FormulaC124H189N15O25P2S2
Molecular Weight2416.04 g/mol
Exact Mass2414.29
IUPAC Name[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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
SMILES[C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])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(NC(=O)c4ccccc4)ncnc32)[C@H]1OCCOC
InChIInChI=1S/C124H189N15O25P2S2/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-62-75-150-97-70-69-96(108(151-76-63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-2)109(97)152-77-64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)105(94-65-58-56-59-66-94)131-102(141)71-72-104(142)160-98-84-103(137-85-93(6)118(144)136-124(137)147)159-100(98)87-157-165(167,155-78-73-125-7)164-111-101(162-122(113(111)154-83-81-149-10)139-91-130-107-116(139)133-123(135-120(107)146)134-117(143)92(4)5)88-158-166(168,156-79-74-126-8)163-110-99(86-140)161-121(112(110)153-82-80-148-9)138-90-129-106-114(127-89-128-115(106)138)132-119(145)95-67-60-57-61-68-95/h56-61,65-70,85,89-92,98-101,103,105,110-113,121-122,140H,11-55,62-64,71-84,86-88H2,1-6,9-10H3,(H,131,141)(H,136,144,147)(H,127,128,132,145)(H2,133,134,135,143,146)/t98?,99-,100-,101-,103-,105?,110?,111?,112+,113+,121-,122-,165?,166?/m1/s1
InChIKeyPODPOFKBBDKCFZ-ZCELQUISSA-N
XLogP25.45
TPSA452.26 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds93
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002416.04
LogP ≤ 525.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

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'}

Analyze [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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 with MolForge

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Related Compounds

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[3,5-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;pentakis(N,N-diethylethanamine)
CID 49796599
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;pentakis(N,N-diethylethanamine)
CID 49796606
CID 70683158
CID 70683158
CID 70685224
CID 70685224
CID 70687376
CID 70687376
CID 44564260
CID 44564260
CID 44564262
CID 44564262
CID 44564264
CID 44564264
Phospphodiester hexadeoxyribonucleotide
CID 16161422
Oligo B
CID 16197784
CID 44564268
CID 44564268
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;pentakis(N,N-diethylethanamine)
CID 49796591

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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?
The IUPAC name of [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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 (CID 140922589) is [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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.
What is the SMILES notation for [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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?
The canonical SMILES for [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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 is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])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(NC(=O)c4ccccc4)ncnc32)[C@H]1OCCOC.
What is the InChIKey of [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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?
The InChIKey is PODPOFKBBDKCFZ-ZCELQUISSA-N. The full InChI is InChI=1S/C124H189N15O25P2S2/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-62-75-150-97-70-69-96(108(151-76-63-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-2)109(97)152-77-64-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-3)105(94-65-58-56-59-66-94)131-102(141)71-72-104(142)160-98-84-103(137-85-93(6)118(144)136-124(137)147)159-100(98)87-157-165(167,155-78-73-125-7)164-111-101(162-122(113(111)154-83-81-149-10)139-91-130-107-116(139)133-123(135-120(107)146)134-117(143)92(4)5)88-158-166(168,156-79-74-126-8)163-110-99(86-140)161-121(112(110)153-82-80-148-9)138-90-129-106-114(127-89-128-115(106)138)132-119(145)95-67-60-57-61-68-95/h56-61,65-70,85,89-92,98-101,103,105,110-113,121-122,140H,11-55,62-64,71-84,86-88H2,1-6,9-10H3,(H,131,141)(H,136,144,147)(H,127,128,132,145)(H2,133,134,135,143,146)/t98?,99-,100-,101-,103-,105?,110?,111?,112+,113+,121-,122-,165?,166?/m1/s1.
What are the key properties of [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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 has a molecular weight of 2416.04 g/mol, XLogP of 25.45, 93 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-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 is sourced from PubChem (CID 140922589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).