[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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

C141H213N18O32P3S3 — CID 140922591

IUPAC[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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+]CCCP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])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](n2cc(C)c(=O)[nH]c2=O)[C@H]1OCCOC
InChIInChI=1S/C141H213N18O32P3S3/c1-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-65-80-173-108-74-73-107(120(174-81-66-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-2)121(108)175-82-67-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-3)117(105-69-61-59-62-70-105)149-114(161)75-76-116(162)185-109-92-115(156-93-103(6)132(164)154-140(156)168)184-111(109)96-182-193(196,179-83-78-143-9)191-124-113(188-138(127(124)178-90-87-172-13)159-101-148-119-130(159)151-139(153-135(119)167)152-131(163)102(4)5)98-183-194(197,180-84-79-144-10)190-123-112(187-137(126(123)177-89-86-171-12)158-100-147-118-128(145-99-146-129(118)158)150-134(166)106-71-63-60-64-72-106)97-181-192(195,91-68-77-142-8)189-122-110(95-160)186-136(125(122)176-88-85-170-11)157-94-104(7)133(165)155-141(157)169/h59-64,69-74,93-94,99-102,109-113,115,117,122-127,136-138,160H,14-58,65-68,75-92,95-98H2,1-7,11-13H3,(H,149,161)(H,154,164,168)(H,155,165,169)(H,145,146,150,166)(H2,151,152,153,163,167)/t109?,110-,111-,112-,113-,115-,117?,122?,123?,124?,125+,126+,127+,136-,137-,138-,192?,193?,194?/m1/s1
InChIKeyXNWURTKBOLJQPJ-HCNWLVJPSA-N
MW2861.47 g/mol
LogP26.25
Rot. Bonds106

About [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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 140922591) has the molecular formula C141H213N18O32P3S3 and a molecular weight of 2861.47 g/mol. Its IUPAC name is [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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 CID140922591
Molecular FormulaC141H213N18O32P3S3
Molecular Weight2861.47 g/mol
Exact Mass2859.40
IUPAC Name[(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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+]CCCP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])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](n2cc(C)c(=O)[nH]c2=O)[C@H]1OCCOC
InChIInChI=1S/C141H213N18O32P3S3/c1-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-65-80-173-108-74-73-107(120(174-81-66-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-2)121(108)175-82-67-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-3)117(105-69-61-59-62-70-105)149-114(161)75-76-116(162)185-109-92-115(156-93-103(6)132(164)154-140(156)168)184-111(109)96-182-193(196,179-83-78-143-9)191-124-113(188-138(127(124)178-90-87-172-13)159-101-148-119-130(159)151-139(153-135(119)167)152-131(163)102(4)5)98-183-194(197,180-84-79-144-10)190-123-112(187-137(126(123)177-89-86-171-12)158-100-147-118-128(145-99-146-129(118)158)150-134(166)106-71-63-60-64-72-106)97-181-192(195,91-68-77-142-8)189-122-110(95-160)186-136(125(122)176-88-85-170-11)157-94-104(7)133(165)155-141(157)169/h59-64,69-74,93-94,99-102,109-113,115,117,122-127,136-138,160H,14-58,65-68,75-92,95-98H2,1-7,11-13H3,(H,149,161)(H,154,164,168)(H,155,165,169)(H,145,146,150,166)(H2,151,152,153,163,167)/t109?,110-,111-,112-,113-,115-,117?,122?,123?,124?,125+,126+,127+,136-,137-,138-,192?,193?,194?/m1/s1
InChIKeyXNWURTKBOLJQPJ-HCNWLVJPSA-N
XLogP26.25
TPSA557.63 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds106
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002861.47
LogP ≤ 526.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Phospphodiester hexadeoxyribonucleotide
CID 16161422
Oligo B
CID 16197784
[(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
HIV-1 12-mer TAR RNA containing 2'-O-Methyl and 2',4'-locked nucleotides: [5'-LNA(C)-2'-OMe(U)-LNA(C)-2'-OMe(C)-LNA(C)-2'-OMe(A)-2'-OMe(G)-2'-OMe(G)-LNA(C)-2'-OMe(U)-LNA(C)-2'-OMe(A)-L-homoserine-6-carboxyfluorescein]
CID 16131947
HIV-1 12-mer TAR RNA containing 2'-O-methyl nucleotides: 5'-[2'-methoxy(CUCCCAGGCUCA)]-L-homoserine-6-carboxyfluorescein]
CID 16131948
HIV-1 12-mer TAR RNA containing 2'-O-Methyl and 2',4'-locked nucleotides: 5'-[2'-OMe(C)--LNA(T)-2'-OMe(C)-LNA(C)-2'-OMe(C)-LNA(A)-2'-OMe(G)-LNA(G)-2'-OMe(C)-LNA(T)-2'-OMe(C)-2'-OMe(A)-L-homoserine-6-carboxyfluorescein]
CID 16131950
HIV-1 12-mer TAR RNA containing 2'-O-Methyl and 2',4'-locked nucleotides: [5'-LNA(C)-2'-OMe(U)-2'-OMe(C)-2'-OMe(C)-LNA(C)-2'-OMe(A)-2'-OMe(G)-2'-OMe(G)-2'-OMe(C)-2'-OMe(U)-LNA(C)-2'-OMe(A)-L-homoserine-6-carboxyfluorescein]
CID 16131951
HIV-1 12-mer TAR RNA containing 2'-O-Methyl and 2',4'-locked nucleotides: [5'-LNA(C)-2'-OMe(U)-LNA(C)-LNA(C)-LNA(C)-2'-OMe(A)-LNA(G)-2'-OMe(G)-LNA(C)-2'-OMe(U)-LNA(C)-2'-OMe(A)-L-homoserine-6-carboxyfluorescein]
CID 16131952
HIV-1 12-mer TAR RNA containing 2'-O-methyl nucleotides: 5'-[2'-methoxy(C'UC'CC'AGGC'UC'A)]-L-homoserine-6-carboxyfluorescein]
CID 16131954
HIV-1 12-mer TAR RNA containing 2'-O-Methyl and 2',4'-locked nucleotides: 5'-[2'-OMe(C')-2'-OMe(U)-2'-OMe(C)-2'-OMe(C)-2'-OMe(G)-LNA(C)-2'-OMe(A)-2'-OMe(G)-LNA(C)-2'-OMe(U)-LNA(C)-2'-OMe(A)-L-homoserine-6-carboxyfluorescein]
CID 16131955

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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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 140922591) is [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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+]CCCP(=S)(OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])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](n2cc(C)c(=O)[nH]c2=O)[C@H]1OCCOC.
What is the InChIKey of [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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 XNWURTKBOLJQPJ-HCNWLVJPSA-N. The full InChI is InChI=1S/C141H213N18O32P3S3/c1-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-65-80-173-108-74-73-107(120(174-81-66-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-2)121(108)175-82-67-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-3)117(105-69-61-59-62-70-105)149-114(161)75-76-116(162)185-109-92-115(156-93-103(6)132(164)154-140(156)168)184-111(109)96-182-193(196,179-83-78-143-9)191-124-113(188-138(127(124)178-90-87-172-13)159-101-148-119-130(159)151-139(153-135(119)167)152-131(163)102(4)5)98-183-194(197,180-84-79-144-10)190-123-112(187-137(126(123)177-89-86-171-12)158-100-147-118-128(145-99-146-129(118)158)150-134(166)106-71-63-60-64-72-106)97-181-192(195,91-68-77-142-8)189-122-110(95-160)186-136(125(122)176-88-85-170-11)157-94-104(7)133(165)155-141(157)169/h59-64,69-74,93-94,99-102,109-113,115,117,122-127,136-138,160H,14-58,65-68,75-92,95-98H2,1-7,11-13H3,(H,149,161)(H,154,164,168)(H,155,165,169)(H,145,146,150,166)(H2,151,152,153,163,167)/t109?,110-,111-,112-,113-,115-,117?,122?,123?,124?,125+,126+,127+,136-,137-,138-,192?,193?,194?/m1/s1.
What are the key properties of [(2R,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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 2861.47 g/mol, XLogP of 26.25, 106 rotatable bonds, 7 hydrogen bond donors, and 44 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-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(3-isocyanopropyl)phosphinothioyl]oxymethyl]-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 140922591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).