About [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate
[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate (PubChem CID 167334817) has the molecular formula C86H119N23O50P7S4-7
and a molecular weight of 2620.10 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate.
Frequently Asked Questions
What is the IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate?
The IUPAC name of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate (CID 167334817) is [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate.
What is the SMILES notation for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate?
The canonical SMILES for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate is COCCO[C@H]1C(OP(=O)([O-])OC[C@H]2O[C@@H](n3cc(C)c(N)nc3=O)[C@@H](OCCOC)C2OP(=O)([S-])OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2OP([O-])(=S)OC)[C@@H](COP(=O)([O-])OC2[C@@H](COP(=O)([O-])OC3[C@@H](COP([O-])(=S)OC4[C@@H](CO)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2OCCOC)O[C@H]1n1cc(C)c(N)nc1=O.
What is the InChIKey of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate?
The InChIKey is VVFZNDZEUOARDA-OZJMINSOSA-G. The full InChI is InChI=1S/C86H126N23O50P7S4/c1-39-24-104(82(114)96-67(39)87)77-63(136-18-13-130-7)58(155-162(123,124)142-34-51-61(66(139-21-16-133-10)79(150-51)106-26-41(3)69(89)98-84(106)116)159-165(127,169)144-31-48-45(22-53(146-48)103-27-42(4)73(111)101-85(103)117)154-164(126,168)143-30-47-44(153-163(125,167)134-11)23-54(147-47)108-37-94-55-70(90)92-36-93-71(55)108)49(149-77)32-140-160(119,120)156-59-50(152-80(65(59)138-20-15-132-9)109-38-95-56-72(109)99-81(91)100-75(56)113)33-141-161(121,122)157-60-52(151-78(64(60)137-19-14-131-8)105-25-40(2)68(88)97-83(105)115)35-145-166(128,170)158-57-46(29-110)148-76(62(57)135-17-12-129-6)107-28-43(5)74(112)102-86(107)118/h24-28,36-38,44-54,57-66,76-80,110H,12-23,29-35H2,1-11H3,(H,119,120)(H,121,122)(H,123,124)(H,125,167)(H,126,168)(H,127,169)(H,128,170)(H2,87,96,114)(H2,88,97,115)(H2,89,98,116)(H2,90,92,93)(H,101,111,117)(H,102,112,118)(H3,91,99,100,113)/p-7/t44?,45?,46-,47-,48-,49-,50-,51-,52-,53-,54-,57?,58?,59?,60?,61?,62+,63+,64+,65+,66+,76-,77-,78-,79-,80-,163?,164?,165?,166?/m1/s1.
What are the key properties of [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate?
[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate has a molecular weight of 2620.10 g/mol, XLogP of -6.25, 61 rotatable bonds, 9 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-[[(2R,5R)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[methoxy(oxido)phosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] phosphate is sourced from PubChem (CID 167334817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).