About [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate
[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate (PubChem CID 167556506) has the molecular formula C124H150N22O41P4S3
and a molecular weight of 2824.77 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate.
Frequently Asked Questions
What is the IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate?
The IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate (CID 167556506) is [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate.
What is the SMILES notation for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate?
The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate is [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OC(=O)CCC(=O)N1CCN(C(=O)c2cc(C)c(C)c(C)c2)CC1)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CC)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OCCOC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H]1OCCOC.
What is the InChIKey of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate?
The InChIKey is XBCFAYSVFLGLDI-UCIXLQINSA-N. The full InChI is InChI=1S/C124H150N22O41P4S3/c1-18-87-96(101(166-59-54-161-14)120(178-87)146-74-131-94-108(129-73-130-109(94)146)135-114(153)85-37-29-22-30-38-85)185-189(192,171-50-42-126-10)176-71-90-97(102(167-60-55-162-15)117(181-90)142-65-77(4)105(136-121(142)155)132-111(150)82-31-23-19-24-32-82)184-188(159,170-49-41-125-9)174-69-89-98(103(168-61-56-163-16)118(180-89)143-66-78(5)106(137-122(143)156)133-112(151)83-33-25-20-26-34-83)186-191(194,173-52-44-128-12)177-72-91-99(104(169-62-57-164-17)119(182-91)144-67-79(6)107(138-123(144)157)134-113(152)84-35-27-21-28-36-84)187-190(193,172-51-43-127-11)175-70-88-95(100(165-58-53-160-13)116(179-88)145-68-80(7)110(149)139-124(145)158)183-93(148)40-39-92(147)140-45-47-141(48-46-140)115(154)86-63-75(2)81(8)76(3)64-86/h19-38,63-68,73-74,87-91,95-104,116-120H,18,39-62,69-72H2,1-8,13-17H3,(H,139,149,158)(H,129,130,135,153)(H,132,136,150,155)(H,133,137,151,156)(H,134,138,152,157)/t87-,88-,89-,90-,91-,95?,96?,97?,98?,99?,100+,101+,102+,103+,104+,116-,117-,118-,119-,120-,188?,189?,190?,191?/m1/s1.
What are the key properties of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate?
[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate has a molecular weight of 2824.77 g/mol, XLogP of 11.18, 71 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxo-4-[4-(3,4,5-trimethylbenzoyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 167556506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).