4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C107H136Cl6N17O70P11 — CID 70681057

IUPAC4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C107H136Cl6N17O70P11/c1-46-30-126(105(142)123-96(46)134)77-25-55(131)66(185-77)33-175-208(159,160)199-64-28-80(129-44-117-88-94(129)119-103(114)121-100(88)138)188-75(64)42-183-210(163,164)198-63-27-79(128-32-48(3)98(136)125-107(128)144)187-74(63)41-182-211(165,166)200-65-29-81(130-45-118-89-95(130)120-104(115)122-101(89)139)189-76(65)43-184-209(161,162)197-62-26-78(127-31-47(2)97(135)124-106(127)143)186-73(62)40-181-207(157,158)196-61-13-21-172-72(61)39-180-206(155,156)195-60-12-20-171-71(60)38-179-205(153,154)194-59-11-19-170-70(59)37-178-204(151,152)193-58-10-18-169-69(58)36-177-203(149,150)192-57-9-17-168-68(57)35-176-202(147,148)191-56-8-16-167-67(56)34-174-201(145,146)173-15-7-5-4-6-14-116-99(137)51-24-52(108)83(102(140)141)84(85(51)111)82-49-22-53(109)90(132)86(112)92(49)190-93-50(82)23-54(110)91(133)87(93)113/h22-24,30-32,44-45,55-81,131-132H,4-21,25-29,33-43H2,1-3H3,(H,116,137)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,123,134,142)(H,124,135,143)(H,125,136,144)(H3,114,119,121,138)(H3,115,120,122,139)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m0/s1
InChIKeyMIQHJGWVEOELHE-MFILFURTSA-N
MW3333.75 g/mol
LogP7.87
Rot. Bonds69

About 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 70681057) has the molecular formula C107H136Cl6N17O70P11 and a molecular weight of 3333.75 g/mol. Its IUPAC name is 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID70681057
Molecular FormulaC107H136Cl6N17O70P11
Molecular Weight3333.75 g/mol
Exact Mass3329.28
IUPAC Name4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C107H136Cl6N17O70P11/c1-46-30-126(105(142)123-96(46)134)77-25-55(131)66(185-77)33-175-208(159,160)199-64-28-80(129-44-117-88-94(129)119-103(114)121-100(88)138)188-75(64)42-183-210(163,164)198-63-27-79(128-32-48(3)98(136)125-107(128)144)187-74(63)41-182-211(165,166)200-65-29-81(130-45-118-89-95(130)120-104(115)122-101(89)139)189-76(65)43-184-209(161,162)197-62-26-78(127-31-47(2)97(135)124-106(127)143)186-73(62)40-181-207(157,158)196-61-13-21-172-72(61)39-180-206(155,156)195-60-12-20-171-71(60)38-179-205(153,154)194-59-11-19-170-70(59)37-178-204(151,152)193-58-10-18-169-69(58)36-177-203(149,150)192-57-9-17-168-68(57)35-176-202(147,148)191-56-8-16-167-67(56)34-174-201(145,146)173-15-7-5-4-6-14-116-99(137)51-24-52(108)83(102(140)141)84(85(51)111)82-49-22-53(109)90(132)86(112)92(49)190-93-50(82)23-54(110)91(133)87(93)113/h22-24,30-32,44-45,55-81,131-132H,4-21,25-29,33-43H2,1-3H3,(H,116,137)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,123,134,142)(H,124,135,143)(H,125,136,144)(H3,114,119,121,138)(H3,115,120,122,139)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m0/s1
InChIKeyMIQHJGWVEOELHE-MFILFURTSA-N
XLogP7.87
TPSA1195.72 Ų
H-Bond Donors22
H-Bond Acceptors69
Rotatable Bonds69
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003333.75
LogP ≤ 57.87
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1069

Analyze 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 70681057) is 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)O[C@H]3CCO[C@@H]3COP(=O)(O)OCCCCCCNC(=O)c3cc(Cl)c(C(=O)O)c(-c4c5cc(Cl)c(=O)c(Cl)c-5oc5c(Cl)c(O)c(Cl)cc45)c3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is MIQHJGWVEOELHE-MFILFURTSA-N. The full InChI is InChI=1S/C107H136Cl6N17O70P11/c1-46-30-126(105(142)123-96(46)134)77-25-55(131)66(185-77)33-175-208(159,160)199-64-28-80(129-44-117-88-94(129)119-103(114)121-100(88)138)188-75(64)42-183-210(163,164)198-63-27-79(128-32-48(3)98(136)125-107(128)144)187-74(63)41-182-211(165,166)200-65-29-81(130-45-118-89-95(130)120-104(115)122-101(89)139)189-76(65)43-184-209(161,162)197-62-26-78(127-31-47(2)97(135)124-106(127)143)186-73(62)40-181-207(157,158)196-61-13-21-172-72(61)39-180-206(155,156)195-60-12-20-171-71(60)38-179-205(153,154)194-59-11-19-170-70(59)37-178-204(151,152)193-58-10-18-169-69(58)36-177-203(149,150)192-57-9-17-168-68(57)35-176-202(147,148)191-56-8-16-167-67(56)34-174-201(145,146)173-15-7-5-4-6-14-116-99(137)51-24-52(108)83(102(140)141)84(85(51)111)82-49-22-53(109)90(132)86(112)92(49)190-93-50(82)23-54(110)91(133)87(93)113/h22-24,30-32,44-45,55-81,131-132H,4-21,25-29,33-43H2,1-3H3,(H,116,137)(H,140,141)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,123,134,142)(H,124,135,143)(H,125,136,144)(H3,114,119,121,138)(H3,115,120,122,139)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+/m0/s1.
What are the key properties of 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 3333.75 g/mol, XLogP of 7.87, 69 rotatable bonds, 22 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-3-[[(2R,3S)-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-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-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]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-3,6-dichloro-2-(2,4,5,7-tetrachloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 70681057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).