About [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate
[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate (PubChem CID 58537123) has the molecular formula C86H129F4N9O59P2S2
and a molecular weight of 2435.06 g/mol. Its IUPAC name is [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate.
Frequently Asked Questions
What is the IUPAC name of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate?
The IUPAC name of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate (CID 58537123) is [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate.
What is the SMILES notation for [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate?
The canonical SMILES for [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate is CN[C@H](CSCC1O[C@@H]2O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](O[C@H]5C(CO)O[C@@H](O[C@H]6C(CSC[C@@H](CC(=O)CCOCCOCCC(C)=O)C(=O)NCCC(=O)OCC(=O)Nc7ccn([C@@H]8O[C@H](COP(=O)(O)O)[C@@H](O)C8(F)F)c(=O)n7)O[C@@H](O[C@]7(O)CO[C@H](O[C@H]8C(CO)O[C@H](O[C@@H]1[C@H](O)C2O)C(O)[C@H]8O)C(O)[C@H]7O)C(O)[C@H]6O)C(O)[C@H]5O)C(O)[C@H]4O)C(O)[C@H]3O)C(=O)NCCC(=O)OCC(=O)Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate?
The InChIKey is SUPCNLYUHGKXBQ-BVPCKMTRSA-N. The full InChI is InChI=1S/C86H129F4N9O59P2S2/c1-31(104)7-13-137-15-16-138-14-8-33(105)17-32(71(126)92-9-3-47(108)139-24-45(106)94-43-5-11-98(82(128)96-43)80-85(87,88)68(123)39(150-80)22-142-159(131,132)133)26-161-28-42-67-54(115)60(121)79(149-42)158-84(130)30-141-73(61(122)70(84)125)152-62-35(18-100)144-76(55(116)49(62)110)156-66-41(29-162-27-34(91-2)72(127)93-10-4-48(109)140-25-46(107)95-44-6-12-99(83(129)97-44)81-86(89,90)69(124)40(151-81)23-143-160(134,135)136)148-78(59(120)53(66)114)155-65-38(21-103)146-75(57(118)51(65)112)153-63-36(19-101)145-74(56(117)50(63)111)154-64-37(20-102)147-77(157-67)58(119)52(64)113/h5-6,11-12,32,34-42,49-70,73-81,91,100-103,110-125,130H,3-4,7-10,13-30H2,1-2H3,(H,92,126)(H,93,127)(H2,131,132,133)(H2,134,135,136)(H,94,96,106,128)(H,95,97,107,129)/t32-,34-,35?,36?,37?,38?,39-,40-,41?,42?,49-,50-,51-,52-,53-,54-,55?,56?,57?,58?,59?,60?,61?,62+,63+,64+,65+,66+,67+,68-,69-,70-,73-,74+,75+,76-,77+,78-,79+,80-,81-,84-/m1/s1.
What are the key properties of [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate?
[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate has a molecular weight of 2435.06 g/mol, XLogP of -16.73, 46 rotatable bonds, 30 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-[[(2S)-2-[[(1R,3R,6R,8S,11R,13S,16R,18S,21R,23S,26R,28S,31R,33R,36R,38R,40R,42R,44R,46R,48R)-30-[[(2S)-3-[[3-[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethoxy]-3-oxopropyl]amino]-2-(methylamino)-3-oxopropyl]sulfanylmethyl]-6,36,37,38,39,40,41,42,43,44,45,46,47,48,49-pentadecahydroxy-15,20,25,35-tetrakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanylmethyl]-4-oxo-6-[2-(3-oxobutoxy)ethoxy]hexanoyl]amino]propanoate is sourced from PubChem (CID 58537123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).