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

C136H149ClF6N55O49P12S8+ — CID 162184746

IUPAC4-[(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
SMILESNC(=O)c1c[n+]([C@@H]2C[C@@H]3COP(=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c5ncn5ccnc65)O[C@@H]4COP(O)(=S)OC[C@H]32)ccn1.NC(=O)c1cc([C@@H]2C[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC[C@H]32)ccn1.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(=O)(O)OC[C@H]21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(O)(=S)OC[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC[C@@H]3[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(=O)n3cn[nH]c3nc21.OP1(=S)OC[C@@H]2[C@@H](COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3CO1)C[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C23H23ClFN9O7P2S2.C23H25FN10O9P2.C23H25FN10O7P2S2.C23H25FN8O8P2S2.C22H24FN11O9P2S.C22H26FN7O9P2S/c24-19-16-21(28-7-27-19)33(9-29-16)13-3-11-4-37-43(36,45)41-18-14(6-39-42(35,44)38-5-12(11)13)40-23(15(18)25)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34;24-15-18-14(42-23(15)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34)6-41-44(35,36)40-5-12-11(4-39-45(37,38)43-18)3-13(12)33-9-29-16-19(25)27-7-28-21(16)33;24-15-18-14(40-23(15)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34)6-39-42(35,44)38-5-12-11(4-37-43(36,45)41-18)3-13(12)33-9-29-16-19(25)27-7-28-21(16)33;24-17-19-16(39-23(17)32-11-28-18-21-27-2-4-31(21)10-29-22(18)32)9-38-41(34,43)37-8-13-12(7-36-42(35,44)40-19)5-15(13)30-3-1-26-14(6-30)20(25)33;23-13-16-12(42-21(13)33-7-27-14-17(24)25-5-26-18(14)33)4-40-44(36,37)39-3-10-9(2-41-45(38,46)43-16)1-11(10)32-6-28-15-19(32)30-22-31-29-8-34(22)20(15)35;23-16-18-15(38-22(16)30-9-29-17-19(24)27-8-28-21(17)30)7-36-40(32,33)35-6-13-11(5-37-41(34,42)39-18)3-12(13)10-1-2-26-14(4-10)20(25)31/h1-2,7-15,18,23H,3-6H2,(H,35,44)(H,36,45);1-2,7-15,18,23H,3-6H2,(H,35,36)(H,37,38)(H2,25,27,28);1-2,7-15,18,23H,3-6H2,(H,35,44)(H,36,45)(H2,25,27,28);1-4,6,10-13,15-17,19,23H,5,7-9H2,(H3-,25,33,34,35,43,44);5-13,16,21H,1-4H2,(H,30,31)(H,36,37)(H,38,46)(H2,24,25,26);1-2,4,8-9,11-13,15-16,18,22H,3,5-7H2,(H2,25,31)(H,32,33)(H,34,42)(H2,24,27,28)/p+1/t11-,12-,13-,14-,15-,18-,23-,42?,43?;11-,12-,13-,14-,15-,18-,23-;11-,12-,13-,14-,15-,18-,23-,42?,43?;12-,13-,15-,16-,17-,19-,23-,41?,42?;9-,10-,11-,12-,13-,16-,21-,45?;11-,12+,13-,15-,16-,18-,22-,41?/m111111/s1
InChIKeyKDGHWZBSAMNMLH-VXUUDNNWSA-O
MW4115.69 g/mol
LogP9.59
Rot. Bonds14

About 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

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 (PubChem CID 162184746) has the molecular formula C136H149ClF6N55O49P12S8+ and a molecular weight of 4115.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162184746
Molecular FormulaC136H149ClF6N55O49P12S8+
Molecular Weight4115.69 g/mol
Exact Mass4112.51
IUPAC Name4-[(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
SMILESNC(=O)c1c[n+]([C@@H]2C[C@@H]3COP(=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c5ncn5ccnc65)O[C@@H]4COP(O)(=S)OC[C@H]32)ccn1.NC(=O)c1cc([C@@H]2C[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC[C@H]32)ccn1.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(=O)(O)OC[C@H]21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(O)(=S)OC[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC[C@@H]3[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(=O)n3cn[nH]c3nc21.OP1(=S)OC[C@@H]2[C@@H](COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3CO1)C[C@H]2n1cnc2c(Cl)ncnc21
InChIInChI=1S/C23H23ClFN9O7P2S2.C23H25FN10O9P2.C23H25FN10O7P2S2.C23H25FN8O8P2S2.C22H24FN11O9P2S.C22H26FN7O9P2S/c24-19-16-21(28-7-27-19)33(9-29-16)13-3-11-4-37-43(36,45)41-18-14(6-39-42(35,44)38-5-12(11)13)40-23(15(18)25)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34;24-15-18-14(42-23(15)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34)6-41-44(35,36)40-5-12-11(4-39-45(37,38)43-18)3-13(12)33-9-29-16-19(25)27-7-28-21(16)33;24-15-18-14(40-23(15)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34)6-39-42(35,44)38-5-12-11(4-37-43(36,45)41-18)3-13(12)33-9-29-16-19(25)27-7-28-21(16)33;24-17-19-16(39-23(17)32-11-28-18-21-27-2-4-31(21)10-29-22(18)32)9-38-41(34,43)37-8-13-12(7-36-42(35,44)40-19)5-15(13)30-3-1-26-14(6-30)20(25)33;23-13-16-12(42-21(13)33-7-27-14-17(24)25-5-26-18(14)33)4-40-44(36,37)39-3-10-9(2-41-45(38,46)43-16)1-11(10)32-6-28-15-19(32)30-22-31-29-8-34(22)20(15)35;23-16-18-15(38-22(16)30-9-29-17-19(24)27-8-28-21(17)30)7-36-40(32,33)35-6-13-11(5-37-41(34,42)39-18)3-12(13)10-1-2-26-14(4-10)20(25)31/h1-2,7-15,18,23H,3-6H2,(H,35,44)(H,36,45);1-2,7-15,18,23H,3-6H2,(H,35,36)(H,37,38)(H2,25,27,28);1-2,7-15,18,23H,3-6H2,(H,35,44)(H,36,45)(H2,25,27,28);1-4,6,10-13,15-17,19,23H,5,7-9H2,(H3-,25,33,34,35,43,44);5-13,16,21H,1-4H2,(H,30,31)(H,36,37)(H,38,46)(H2,24,25,26);1-2,4,8-9,11-13,15-16,18,22H,3,5-7H2,(H2,25,31)(H,32,33)(H,34,42)(H2,24,27,28)/p+1/t11-,12-,13-,14-,15-,18-,23-,42?,43?;11-,12-,13-,14-,15-,18-,23-;11-,12-,13-,14-,15-,18-,23-,42?,43?;12-,13-,15-,16-,17-,19-,23-,41?,42?;9-,10-,11-,12-,13-,16-,21-,45?;11-,12+,13-,15-,16-,18-,22-,41?/m111111/s1
InChIKeyKDGHWZBSAMNMLH-VXUUDNNWSA-O
XLogP9.59
TPSA1295.61 Ų
H-Bond Donors19
H-Bond Acceptors96
Rotatable Bonds14
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004115.69
LogP ≤ 59.59
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1096

Analyze 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 with MolForge

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Related Compounds

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
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,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
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
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,6S,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-12-(disulfanyl)-18-fluoro-3,12-dioxo-2,4,11,13,16-pentaoxa-12λ5-phospha-3-phosphoniatricyclo[13.3.0.06,9]octadecan-8-yl]pyridine-2-carboxamide
CID 139389841
9-[(1R,6R,8R,9R,10R,15R,17R,18S)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-17-yl]purin-6-amine
CID 157448510
2-amino-9-[(1R,9R,10R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 162334678
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-9,18-difluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-([1,2,4]triazolo[5,1-f]purin-3-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 164968928
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846
(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
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1c[n+]([C@@H]2C[C@@H]3COP(=O)(S)O[C@H]4[C@@H](F)[C@H](n5cnc6c5ncn5ccnc65)O[C@@H]4COP(O)(=S)OC[C@H]32)ccn1.NC(=O)c1cc([C@@H]2C[C@@H]3COP(O)(=S)O[C@H]4[C@@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)OC[C@H]32)ccn1.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(=O)(O)OC[C@H]21.Nc1ncnc2c1ncn2[C@@H]1C[C@@H]2COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3COP(O)(=S)OC[C@H]21.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)OC[C@@H]3[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)C[C@H]3n1cnc2c(=O)n3cn[nH]c3nc21.OP1(=S)OC[C@@H]2[C@@H](COP(O)(=S)O[C@H]3[C@@H](F)[C@H](n4cnc5c4ncn4ccnc54)O[C@@H]3CO1)C[C@H]2n1cnc2c(Cl)ncnc21.
What is the InChIKey of 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?
The InChIKey is KDGHWZBSAMNMLH-VXUUDNNWSA-O. The full InChI is InChI=1S/C23H23ClFN9O7P2S2.C23H25FN10O9P2.C23H25FN10O7P2S2.C23H25FN8O8P2S2.C22H24FN11O9P2S.C22H26FN7O9P2S/c24-19-16-21(28-7-27-19)33(9-29-16)13-3-11-4-37-43(36,45)41-18-14(6-39-42(35,44)38-5-12(11)13)40-23(15(18)25)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34;24-15-18-14(42-23(15)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34)6-41-44(35,36)40-5-12-11(4-39-45(37,38)43-18)3-13(12)33-9-29-16-19(25)27-7-28-21(16)33;24-15-18-14(40-23(15)34-10-30-17-20-26-1-2-32(20)8-31-22(17)34)6-39-42(35,44)38-5-12-11(4-37-43(36,45)41-18)3-13(12)33-9-29-16-19(25)27-7-28-21(16)33;24-17-19-16(39-23(17)32-11-28-18-21-27-2-4-31(21)10-29-22(18)32)9-38-41(34,43)37-8-13-12(7-36-42(35,44)40-19)5-15(13)30-3-1-26-14(6-30)20(25)33;23-13-16-12(42-21(13)33-7-27-14-17(24)25-5-26-18(14)33)4-40-44(36,37)39-3-10-9(2-41-45(38,46)43-16)1-11(10)32-6-28-15-19(32)30-22-31-29-8-34(22)20(15)35;23-16-18-15(38-22(16)30-9-29-17-19(24)27-8-28-21(17)30)7-36-40(32,33)35-6-13-11(5-37-41(34,42)39-18)3-12(13)10-1-2-26-14(4-10)20(25)31/h1-2,7-15,18,23H,3-6H2,(H,35,44)(H,36,45);1-2,7-15,18,23H,3-6H2,(H,35,36)(H,37,38)(H2,25,27,28);1-2,7-15,18,23H,3-6H2,(H,35,44)(H,36,45)(H2,25,27,28);1-4,6,10-13,15-17,19,23H,5,7-9H2,(H3-,25,33,34,35,43,44);5-13,16,21H,1-4H2,(H,30,31)(H,36,37)(H,38,46)(H2,24,25,26);1-2,4,8-9,11-13,15-16,18,22H,3,5-7H2,(H2,25,31)(H,32,33)(H,34,42)(H2,24,27,28)/p+1/t11-,12-,13-,14-,15-,18-,23-,42?,43?;11-,12-,13-,14-,15-,18-,23-;11-,12-,13-,14-,15-,18-,23-,42?,43?;12-,13-,15-,16-,17-,19-,23-,41?,42?;9-,10-,11-,12-,13-,16-,21-,45?;11-,12+,13-,15-,16-,18-,22-,41?/m111111/s1.
What are the key properties of 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?
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 has a molecular weight of 4115.69 g/mol, XLogP of 9.59, 14 rotatable bonds, 19 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162184746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).