4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine

C142H166F3N57O52P12S10 — CID 162037146

IUPAC4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine
SMILESNC(=O)c1cc([C@@H]2O[C@@H]3COP(O)(=S)OC[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3O)C[C@H]4n2cnc3c(N)ncnc32)ccn1.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(=O)(O)CO[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(=O)(O)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c1NCn1ccnc1-2.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21
InChIInChI=1S/C24H27FN10O9P2S.C24H27FN10O8P2S2.C24H29FN10O7P2S2.C24H28N10O10P2S.C24H28N10O9P2S2.C22H27N7O9P2S2/c25-15-14-6-43-46(38,39)42-5-12-11(3-13(12)34-8-30-16-19(26)28-7-29-20(16)34)4-41-45(37,47)10-40-18(15)23(44-14)35-9-31-17-21(35)32-24-27-1-2-33(24)22(17)36;25-15-14-6-42-45(38,47)41-5-12-11(3-13(12)34-8-30-16-19(26)28-7-29-20(16)34)4-40-44(37,46)10-39-18(15)23(43-14)35-9-31-17-21(35)32-24-27-1-2-33(24)22(17)36;25-16-15-6-41-44(37,46)40-5-13-12(3-14(13)34-9-30-17-20(26)28-7-29-22(17)34)4-39-43(36,45)11-38-19(16)24(42-15)35-10-31-18-21-27-1-2-33(21)8-32-23(18)35;25-19-15-20(28-7-27-19)33(8-29-15)13-3-11-4-41-45(37,38)10-40-18-17(35)14(6-43-46(39,47)42-5-12(11)13)44-23(18)34-9-30-16-21(34)31-24-26-1-2-32(24)22(16)36;25-19-15-20(28-7-27-19)33(8-29-15)13-3-11-4-40-44(37,46)10-39-18-17(35)14(6-42-45(38,47)41-5-12(11)13)43-23(18)34-9-30-16-21(34)31-24-26-1-2-32(24)22(16)36;23-20-16-22(27-8-26-20)29(9-28-16)14-4-11-5-34-40(33,42)38-19-17(30)15(7-36-39(32,41)35-6-12(11)14)37-18(19)10-1-2-25-13(3-10)21(24)31/h1-2,7-9,11-15,18,23H,3-6,10H2,(H,27,32)(H,37,47)(H,38,39)(H2,26,28,29);1-2,7-9,11-15,18,23H,3-6,10H2,(H,27,32)(H,37,46)(H,38,47)(H2,26,28,29);1-2,7,9-10,12-16,19,24,32H,3-6,8,11H2,(H,36,45)(H,37,46)(H2,26,28,29);1-2,7-9,11-14,17-18,23,35H,3-6,10H2,(H,26,31)(H,37,38)(H,39,47)(H2,25,27,28);1-2,7-9,11-14,17-18,23,35H,3-6,10H2,(H,26,31)(H,37,46)(H,38,47)(H2,25,27,28);1-3,8-9,11-12,14-15,17-19,30H,4-7H2,(H2,24,31)(H,32,41)(H,33,42)(H2,23,26,27)/t11-,12-,13-,14-,15-,18-,23-,45?;11-,12-,13-,14-,15-,18-,23-,44?,45?;12-,13-,14-,15-,16-,19-,24-,43?,44?;11-,12-,13-,14-,17-,18-,23-,46?;11-,12-,13-,14-,17-,18-,23-,44?,45?;11-,12-,14-,15-,17-,18+,19-,39?,40?/m111111/s1
InChIKeyYWUIPYHWTLGTBK-JFPRFQJBSA-N
MW4252.59 g/mol
LogP5.51
Rot. Bonds13

About 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine

4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine (PubChem CID 162037146) has the molecular formula C142H166F3N57O52P12S10 and a molecular weight of 4252.59 g/mol. Its IUPAC name is 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine.

Molecular Properties

Compound Name4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine
PubChem CID162037146
Molecular FormulaC142H166F3N57O52P12S10
Molecular Weight4252.59 g/mol
Exact Mass4249.61
IUPAC Name4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine
SMILESNC(=O)c1cc([C@@H]2O[C@@H]3COP(O)(=S)OC[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3O)C[C@H]4n2cnc3c(N)ncnc32)ccn1.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(=O)(O)CO[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(=O)(O)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c1NCn1ccnc1-2.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21
InChIInChI=1S/C24H27FN10O9P2S.C24H27FN10O8P2S2.C24H29FN10O7P2S2.C24H28N10O10P2S.C24H28N10O9P2S2.C22H27N7O9P2S2/c25-15-14-6-43-46(38,39)42-5-12-11(3-13(12)34-8-30-16-19(26)28-7-29-20(16)34)4-41-45(37,47)10-40-18(15)23(44-14)35-9-31-17-21(35)32-24-27-1-2-33(24)22(17)36;25-15-14-6-42-45(38,47)41-5-12-11(3-13(12)34-8-30-16-19(26)28-7-29-20(16)34)4-40-44(37,46)10-39-18(15)23(43-14)35-9-31-17-21(35)32-24-27-1-2-33(24)22(17)36;25-16-15-6-41-44(37,46)40-5-13-12(3-14(13)34-9-30-17-20(26)28-7-29-22(17)34)4-39-43(36,45)11-38-19(16)24(42-15)35-10-31-18-21-27-1-2-33(21)8-32-23(18)35;25-19-15-20(28-7-27-19)33(8-29-15)13-3-11-4-41-45(37,38)10-40-18-17(35)14(6-43-46(39,47)42-5-12(11)13)44-23(18)34-9-30-16-21(34)31-24-26-1-2-32(24)22(16)36;25-19-15-20(28-7-27-19)33(8-29-15)13-3-11-4-40-44(37,46)10-39-18-17(35)14(6-42-45(38,47)41-5-12(11)13)43-23(18)34-9-30-16-21(34)31-24-26-1-2-32(24)22(16)36;23-20-16-22(27-8-26-20)29(9-28-16)14-4-11-5-34-40(33,42)38-19-17(30)15(7-36-39(32,41)35-6-12(11)14)37-18(19)10-1-2-25-13(3-10)21(24)31/h1-2,7-9,11-15,18,23H,3-6,10H2,(H,27,32)(H,37,47)(H,38,39)(H2,26,28,29);1-2,7-9,11-15,18,23H,3-6,10H2,(H,27,32)(H,37,46)(H,38,47)(H2,26,28,29);1-2,7,9-10,12-16,19,24,32H,3-6,8,11H2,(H,36,45)(H,37,46)(H2,26,28,29);1-2,7-9,11-14,17-18,23,35H,3-6,10H2,(H,26,31)(H,37,38)(H,39,47)(H2,25,27,28);1-2,7-9,11-14,17-18,23,35H,3-6,10H2,(H,26,31)(H,37,46)(H,38,47)(H2,25,27,28);1-3,8-9,11-12,14-15,17-19,30H,4-7H2,(H2,24,31)(H,32,41)(H,33,42)(H2,23,26,27)/t11-,12-,13-,14-,15-,18-,23-,45?;11-,12-,13-,14-,15-,18-,23-,44?,45?;12-,13-,14-,15-,16-,19-,24-,43?,44?;11-,12-,13-,14-,17-,18-,23-,46?;11-,12-,13-,14-,17-,18-,23-,44?,45?;11-,12-,14-,15-,17-,18+,19-,39?,40?/m111111/s1
InChIKeyYWUIPYHWTLGTBK-JFPRFQJBSA-N
XLogP5.51
TPSA1404.62 Ų
H-Bond Donors27
H-Bond Acceptors102
Rotatable Bonds13
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004252.59
LogP ≤ 55.51
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 10102

Analyze 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine with MolForge

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Related Compounds

3-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-13-hydroxy-4-oxo-4-sulfanyl-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine;9-[(1R,6S,8R,9R,15R,17R,18R)-18-fluoro-3,12-dihydroxy-8-imidazo[2,1-f]purin-3-yl-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]purin-6-amine
CID 158609161
3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-4H-imidazo[1,2-a]purin-9-one
CID 148916704
4-[(1R,3S,6S,8R,9R,15R,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-methyl-3-oxo-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide
CID 166976618
3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
CID 165096718
1-[(1S,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]benzotriazole-4-carboxamide;1-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,12,18-trihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one;(1R,6S,8R,9R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-18-ol;1-[(1R,6S,8R,9R,15R,17R,18R)-3,12,18-trihydroxy-8-(6-oxo-1H-purin-9-yl)-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]-5H-imidazo[2,1-b]purin-4-one
CID 158123147
4-[(1R,6S,8R,9S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide;8-[(1R,6S,8R,9R,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]-1H-[1,2,4]triazolo[4,3-a]purin-5-one;3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-chloropurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]imidazo[2,1-f]purine;9-[(1R,6S,8R,9R,15R,17R,18R)-18-fluoro-3,12-dihydroxy-17-imidazo[2,1-f]purin-3-yl-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine;9-[(1R,6S,8R,9R,15R,17R,18R)-18-fluoro-3,12-dihydroxy-17-imidazo[2,1-f]purin-3-yl-3,12-dioxo-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]purin-6-amine;4-[(1R,6S,8R,9R,15R,17R,18R)-18-fluoro-12-hydroxy-17-imidazo[2,1-f]purin-3-yl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-8-yl]pyrazin-4-ium-2-carboxamide
CID 162184746
3-[(1R,6R,8R,9R,10S,15S,17R)-17-(6-aminopurin-9-yl)-9,12-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
CID 142462128
3-[(1R,6S,8R,9R,15R,17R,18R)-8-(6-aminopurin-9-yl)-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,9]octadecan-17-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
CID 137452501
bis(3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-4,12-dihydroxy-4,12-bis(sulfanylidene)-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one);3-[(1R,6S,7R,9R,14S,15R,19R,20R)-19-(7-aminoimidazo[4,5-b]pyridin-3-yl)-20-fluoro-12-hydroxy-4-oxo-4-sulfanyl-12-sulfanylidene-3,5,8,11,13,16,18-heptaoxa-4λ5,12λ5-diphosphatetracyclo[13.2.2.16,9.01,14]icosan-7-yl]-4H-imidazo[1,2-a]purin-9-one
CID 162205270
6-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]imidazo[1,2-c]pyrimidin-5-one
CID 162769583
3-[(1R,6R,8R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9-[tert-butyl(dimethyl)silyl]oxy-18-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-4H-imidazo[1,2-a]purin-9-one
CID 174076156
(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine?
The IUPAC name of 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine (CID 162037146) is 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine.
What is the SMILES notation for 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine?
The canonical SMILES for 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine is NC(=O)c1cc([C@@H]2O[C@@H]3COP(O)(=S)OC[C@@H]4[C@@H](COP(=O)(S)O[C@@H]2[C@@H]3O)C[C@H]4n2cnc3c(N)ncnc32)ccn1.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(=O)(O)CO[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(=O)(O)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](F)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c1NCn1ccnc1-2.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)CO[C@@H]3[C@H](O)[C@@H](COP(O)(=S)OC[C@H]21)O[C@H]3n1cnc2c(=O)n3ccnc3[nH]c21.
What is the InChIKey of 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine?
The InChIKey is YWUIPYHWTLGTBK-JFPRFQJBSA-N. The full InChI is InChI=1S/C24H27FN10O9P2S.C24H27FN10O8P2S2.C24H29FN10O7P2S2.C24H28N10O10P2S.C24H28N10O9P2S2.C22H27N7O9P2S2/c25-15-14-6-43-46(38,39)42-5-12-11(3-13(12)34-8-30-16-19(26)28-7-29-20(16)34)4-41-45(37,47)10-40-18(15)23(44-14)35-9-31-17-21(35)32-24-27-1-2-33(24)22(17)36;25-15-14-6-42-45(38,47)41-5-12-11(3-13(12)34-8-30-16-19(26)28-7-29-20(16)34)4-40-44(37,46)10-39-18(15)23(43-14)35-9-31-17-21(35)32-24-27-1-2-33(24)22(17)36;25-16-15-6-41-44(37,46)40-5-13-12(3-14(13)34-9-30-17-20(26)28-7-29-22(17)34)4-39-43(36,45)11-38-19(16)24(42-15)35-10-31-18-21-27-1-2-33(21)8-32-23(18)35;25-19-15-20(28-7-27-19)33(8-29-15)13-3-11-4-41-45(37,38)10-40-18-17(35)14(6-43-46(39,47)42-5-12(11)13)44-23(18)34-9-30-16-21(34)31-24-26-1-2-32(24)22(16)36;25-19-15-20(28-7-27-19)33(8-29-15)13-3-11-4-40-44(37,46)10-39-18-17(35)14(6-42-45(38,47)41-5-12(11)13)43-23(18)34-9-30-16-21(34)31-24-26-1-2-32(24)22(16)36;23-20-16-22(27-8-26-20)29(9-28-16)14-4-11-5-34-40(33,42)38-19-17(30)15(7-36-39(32,41)35-6-12(11)14)37-18(19)10-1-2-25-13(3-10)21(24)31/h1-2,7-9,11-15,18,23H,3-6,10H2,(H,27,32)(H,37,47)(H,38,39)(H2,26,28,29);1-2,7-9,11-15,18,23H,3-6,10H2,(H,27,32)(H,37,46)(H,38,47)(H2,26,28,29);1-2,7,9-10,12-16,19,24,32H,3-6,8,11H2,(H,36,45)(H,37,46)(H2,26,28,29);1-2,7-9,11-14,17-18,23,35H,3-6,10H2,(H,26,31)(H,37,38)(H,39,47)(H2,25,27,28);1-2,7-9,11-14,17-18,23,35H,3-6,10H2,(H,26,31)(H,37,46)(H,38,47)(H2,25,27,28);1-3,8-9,11-12,14-15,17-19,30H,4-7H2,(H2,24,31)(H,32,41)(H,33,42)(H2,23,26,27)/t11-,12-,13-,14-,15-,18-,23-,45?;11-,12-,13-,14-,15-,18-,23-,44?,45?;12-,13-,14-,15-,16-,19-,24-,43?,44?;11-,12-,13-,14-,17-,18-,23-,46?;11-,12-,13-,14-,17-,18-,23-,44?,45?;11-,12-,14-,15-,17-,18+,19-,39?,40?/m111111/s1.
What are the key properties of 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine?
4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine has a molecular weight of 4252.59 g/mol, XLogP of 5.51, 13 rotatable bonds, 27 hydrogen bond donors, and 102 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6S,8R,9R,15R,17S,18R)-8-(6-aminopurin-9-yl)-12,18-dihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,11,13,16-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,9]octadecan-17-yl]pyridine-2-carboxamide;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1S,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-19-fluoro-4,13-dihydroxy-13-oxo-4-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;3-[(1R,7S,9R,10R,16R,18R,19R)-9-(6-aminopurin-9-yl)-4,13,19-trihydroxy-4-oxo-13-sulfanylidene-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-18-yl]-4H-imidazo[1,2-a]purin-9-one;9-[(1S,7S,9R,10R,16R,18R,19R)-18-(4,5-dihydroimidazo[2,1-f]purin-3-yl)-19-fluoro-4,13-dihydroxy-4,13-bis(sulfanylidene)-2,5,12,14,17-pentaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.07,10]nonadecan-9-yl]purin-6-amine is sourced from PubChem (CID 162037146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).