About [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate
[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate (PubChem CID 137148096) has the molecular formula C74H98N27O38P7S6
and a molecular weight of 2382.97 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate.
Frequently Asked Questions
What is the IUPAC name of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?
The IUPAC name of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate (CID 137148096) is [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate.
What is the SMILES notation for [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?
The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate is COCCO[C@H]1C(OP(=O)(O)OC)[C@@H](COP(O)(=S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(S)OC2C[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cc(C)c(N)nc3=O)O[C@@H]2COP(O)(=S)OC2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2C)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?
The InChIKey is VRRBXIUYDXTSKB-OQKWZHENSA-N. The full InChI is InChI=1S/C74H98N27O38P7S6/c1-30-15-95(72(106)88-58(30)75)47-10-35(40(127-47)18-120-141(111,147)133-34-9-46(126-33(34)4)96-16-31(2)65(102)93-73(96)107)134-142(112,148)121-19-41-36(11-48(128-41)97-17-32(3)66(103)94-74(97)108)135-143(113,149)122-20-42-37(12-49(129-42)98-26-84-52-59(76)80-24-82-61(52)98)136-144(114,150)123-21-43-38(13-50(130-43)99-27-86-54-63(99)89-70(78)91-67(54)104)137-145(115,151)124-22-44-39(14-51(131-44)100-28-87-55-64(100)90-71(79)92-68(55)105)138-146(116,152)125-23-45-56(139-140(109,110)118-6)57(119-8-7-117-5)69(132-45)101-29-85-53-60(77)81-25-83-62(53)101/h15-17,24-29,33-51,56-57,69H,7-14,18-23H2,1-6H3,(H,109,110)(H,111,147)(H,112,148)(H,113,149)(H,114,150)(H,115,151)(H,116,152)(H2,75,88,106)(H2,76,80,82)(H2,77,81,83)(H,93,102,107)(H,94,103,108)(H3,78,89,91,104)(H3,79,90,92,105)/t33-,34?,35?,36?,37?,38?,39?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56?,57+,69-,141?,142?,143?,144?,145?,146?/m1/s1.
What are the key properties of [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate?
[(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate has a molecular weight of 2382.97 g/mol, XLogP of 0.46, 44 rotatable bonds, 16 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[hydroxy-[(2R,5R)-2-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl] methyl hydrogen phosphate is sourced from PubChem (CID 137148096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).