[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate

C205H257F12N57O82P12S6 — CID 164988032

IUPAC[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
SMILESCC(C)(C)C(=O)OCOc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.CC(C)(C)C(=O)OCOc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O2)[C@@H]3F)cc1.CCCCCC(=O)Oc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.CCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.CCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2F.CCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F
InChIInChI=1S/C35H40F2N10O15P2S.C35H40F2N10O14P2S.C35H50F2N10O13P2S.C35H39F2N9O15P2S.C35H49F2N9O13P2S.C30H39F2N9O12P2S/c1-35(2,3)33(50)55-13-54-17-6-4-16(5-7-17)32(49)57-15-65-64(53)59-9-19-24(21(37)30(61-19)46-11-42-22-26(38)40-10-41-27(22)46)56-14-63(51,52)58-8-18-20(36)25(62-64)31(60-18)47-12-43-23-28(47)44-34(39)45-29(23)48;1-2-3-4-5-21(48)58-18-8-6-17(7-9-18)34(50)55-16-64-63(53)57-11-20-26(23(37)32(60-20)46-13-42-24-28(38)40-12-41-29(24)46)54-15-62(51,52)56-10-19-22(36)27(61-63)33(59-19)47-14-43-25-30(47)44-35(39)45-31(25)49;1-2-3-4-5-6-7-8-9-10-11-12-53-35(49)55-19-63-62(52)57-14-21-26(23(37)32(59-21)46-16-42-24-28(38)40-15-41-29(24)46)54-18-61(50,51)56-13-20-22(36)27(60-62)33(58-20)47-17-43-25-30(47)44-34(39)45-31(25)48;1-35(2,3)34(49)54-14-53-18-6-4-17(5-7-18)33(48)56-16-64-63(52)58-9-20-25(22(37)31(60-20)45-12-43-23-27(38)39-10-40-28(23)45)55-15-62(50,51)57-8-19-21(36)26(61-63)32(59-19)46-13-44-24-29(46)41-11-42-30(24)47;1-2-3-4-5-6-7-8-9-10-11-12-52-35(48)54-20-62-61(51)56-14-22-27(24(37)33(58-22)45-17-43-25-29(38)39-15-40-30(25)45)53-19-60(49,50)55-13-21-23(36)28(59-61)34(57-21)46-18-44-26-31(46)41-16-42-32(26)47;1-2-3-4-5-6-7-18(42)48-15-56-55(46)50-9-17-23(20(32)29(52-17)40-12-38-21-25(33)34-10-35-26(21)40)47-14-54(44,45)49-8-16-19(31)24(53-55)30(51-16)41-13-39-22-27(41)36-11-37-28(22)43/h4-7,10-12,18-21,24-25,30-31H,8-9,13-15H2,1-3H3,(H,51,52)(H2,38,40,41)(H3,39,44,45,48);6-9,12-14,19-20,22-23,26-27,32-33H,2-5,10-11,15-16H2,1H3,(H,51,52)(H2,38,40,41)(H3,39,44,45,49);15-17,20-23,26-27,32-33H,2-14,18-19H2,1H3,(H,50,51)(H2,38,40,41)(H3,39,44,45,48);4-7,10-13,19-22,25-26,31-32H,8-9,14-16H2,1-3H3,(H,50,51)(H2,38,39,40)(H,41,42,47);15-18,21-24,27-28,33-34H,2-14,19-20H2,1H3,(H,49,50)(H2,38,39,40)(H,41,42,47);10-13,16-17,19-20,23-24,29-30H,2-9,14-15H2,1H3,(H,44,45)(H2,33,34,35)(H,36,37,43)/t18-,19-,20-,21-,24-,25-,30-,31-,64?;19-,20-,22-,23-,26-,27-,32-,33-,63?;20-,21-,22-,23-,26-,27-,32-,33-,62?;19-,20-,21-,22-,25-,26-,31-,32-,63?;21-,22-,23-,24-,27-,28-,33-,34-,61?;16-,17-,19-,20-,23-,24-,29-,30-,55?/m111111/s1
InChIKeyGLHRGIVLFYIIEJ-WUNNXGRGSA-N
MW5623.69 g/mol
LogP25.34
Rot. Bonds72

About [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate

[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate (PubChem CID 164988032) has the molecular formula C205H257F12N57O82P12S6 and a molecular weight of 5623.69 g/mol. Its IUPAC name is [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate.

Molecular Properties

Compound Name[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
PubChem CID164988032
Molecular FormulaC205H257F12N57O82P12S6
Molecular Weight5623.69 g/mol
Exact Mass5620.27
IUPAC Name[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
SMILESCC(C)(C)C(=O)OCOc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.CC(C)(C)C(=O)OCOc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O2)[C@@H]3F)cc1.CCCCCC(=O)Oc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.CCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.CCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2F.CCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F
InChIInChI=1S/C35H40F2N10O15P2S.C35H40F2N10O14P2S.C35H50F2N10O13P2S.C35H39F2N9O15P2S.C35H49F2N9O13P2S.C30H39F2N9O12P2S/c1-35(2,3)33(50)55-13-54-17-6-4-16(5-7-17)32(49)57-15-65-64(53)59-9-19-24(21(37)30(61-19)46-11-42-22-26(38)40-10-41-27(22)46)56-14-63(51,52)58-8-18-20(36)25(62-64)31(60-18)47-12-43-23-28(47)44-34(39)45-29(23)48;1-2-3-4-5-21(48)58-18-8-6-17(7-9-18)34(50)55-16-64-63(53)57-11-20-26(23(37)32(60-20)46-13-42-24-28(38)40-12-41-29(24)46)54-15-62(51,52)56-10-19-22(36)27(61-63)33(59-19)47-14-43-25-30(47)44-35(39)45-31(25)49;1-2-3-4-5-6-7-8-9-10-11-12-53-35(49)55-19-63-62(52)57-14-21-26(23(37)32(59-21)46-16-42-24-28(38)40-15-41-29(24)46)54-18-61(50,51)56-13-20-22(36)27(60-62)33(58-20)47-17-43-25-30(47)44-34(39)45-31(25)48;1-35(2,3)34(49)54-14-53-18-6-4-17(5-7-18)33(48)56-16-64-63(52)58-9-20-25(22(37)31(60-20)45-12-43-23-27(38)39-10-40-28(23)45)55-15-62(50,51)57-8-19-21(36)26(61-63)32(59-19)46-13-44-24-29(46)41-11-42-30(24)47;1-2-3-4-5-6-7-8-9-10-11-12-52-35(48)54-20-62-61(51)56-14-22-27(24(37)33(58-22)45-17-43-25-29(38)39-15-40-30(25)45)53-19-60(49,50)55-13-21-23(36)28(59-61)34(57-21)46-18-44-26-31(46)41-16-42-32(26)47;1-2-3-4-5-6-7-18(42)48-15-56-55(46)50-9-17-23(20(32)29(52-17)40-12-38-21-25(33)34-10-35-26(21)40)47-14-54(44,45)49-8-16-19(31)24(53-55)30(51-16)41-13-39-22-27(41)36-11-37-28(22)43/h4-7,10-12,18-21,24-25,30-31H,8-9,13-15H2,1-3H3,(H,51,52)(H2,38,40,41)(H3,39,44,45,48);6-9,12-14,19-20,22-23,26-27,32-33H,2-5,10-11,15-16H2,1H3,(H,51,52)(H2,38,40,41)(H3,39,44,45,49);15-17,20-23,26-27,32-33H,2-14,18-19H2,1H3,(H,50,51)(H2,38,40,41)(H3,39,44,45,48);4-7,10-13,19-22,25-26,31-32H,8-9,14-16H2,1-3H3,(H,50,51)(H2,38,39,40)(H,41,42,47);15-18,21-24,27-28,33-34H,2-14,19-20H2,1H3,(H,49,50)(H2,38,39,40)(H,41,42,47);10-13,16-17,19-20,23-24,29-30H,2-9,14-15H2,1H3,(H,44,45)(H2,33,34,35)(H,36,37,43)/t18-,19-,20-,21-,24-,25-,30-,31-,64?;19-,20-,22-,23-,26-,27-,32-,33-,63?;20-,21-,22-,23-,26-,27-,32-,33-,62?;19-,20-,21-,22-,25-,26-,31-,32-,63?;21-,22-,23-,24-,27-,28-,33-,34-,61?;16-,17-,19-,20-,23-,24-,29-,30-,55?/m111111/s1
InChIKeyGLHRGIVLFYIIEJ-WUNNXGRGSA-N
XLogP25.34
TPSA1809.32 Ų
H-Bond Donors21
H-Bond Acceptors133
Rotatable Bonds72
Heavy Atoms374
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005623.69
LogP ≤ 525.34
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 10133

Analyze [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate with MolForge

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Related Compounds

[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate;[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-3-hydroxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]sulfanylmethyl 2,2-dimethylpropanoate;[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] dodecanoate;[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-3-hydroxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]sulfanylmethyl]phenyl] hexanoate
CID 164950417
[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl decanoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl decyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexadecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octadecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-3-hydroxy-18-(2-methyl-6-oxo-1H-purin-9-yl)-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]sulfanylmethyl dodecanoate
CID 165111306
[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate
CID 162391157
[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] decanoate
CID 161447609
[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl hexanoate
CID 162391168
[4-[[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl]phenyl] butanoate
CID 157056918
[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl tetradecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-18-(7-oxo-6H-imidazo[4,5-b]pyridin-3-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
CID 165004340
[(1R,6R,8R,9R,10R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.3.0.06,10]nonadecan-3-yl]sulfanylmethyl decanoate
CID 167058344
[4-[[(1R,7R,8R,9R,14R,16R,17R)-9-(2-amino-6-oxo-1H-purin-9-yl)-16-(6-aminopurin-9-yl)-8,17-difluoro-11-hydroxy-7-methoxy-4,11-dioxo-2,5,10,12,15-pentaoxa-4λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-4-yl]sulfanylmethyl]phenyl] 4-hexanoyloxybenzoate
CID 167069238
[4-[[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-17-(2,4-dioxopyrimidin-1-yl)-9,18-difluoro-3-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl]phenyl] nonanoate
CID 170261425
[(1R,6S,8R,9R,10R,17R,19R,20R)-8,19-bis(6-aminopurin-9-yl)-9,20-difluoro-14-hydroxy-3,14-dioxo-2,4,7,12,15,18-hexaoxa-3λ5,14λ5-diphosphatricyclo[15.3.0.06,10]icosan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 167058347
[(1R,9R,10R,18R)-12-(2,2-dimethylpropanoyloxymethylsulfanyl)-9,18-difluoro-3,12-dioxo-8,17-bis(6-oxo-1H-purin-9-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 138751216

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?
The IUPAC name of [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate (CID 164988032) is [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate.
What is the SMILES notation for [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?
The canonical SMILES for [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate is CC(C)(C)C(=O)OCOc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.CC(C)(C)C(=O)OCOc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](O2)[C@@H]3F)cc1.CCCCCC(=O)Oc1ccc(C(=O)OCSP2(=O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](F)[C@@H]3OCP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O2)[C@@H]3F)cc1.CCCCCCCC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.CCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O1)[C@@H]2F.CCCCCCCCCCCCOC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2OCP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]cnc43)[C@H](O1)[C@@H]2F.
What is the InChIKey of [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?
The InChIKey is GLHRGIVLFYIIEJ-WUNNXGRGSA-N. The full InChI is InChI=1S/C35H40F2N10O15P2S.C35H40F2N10O14P2S.C35H50F2N10O13P2S.C35H39F2N9O15P2S.C35H49F2N9O13P2S.C30H39F2N9O12P2S/c1-35(2,3)33(50)55-13-54-17-6-4-16(5-7-17)32(49)57-15-65-64(53)59-9-19-24(21(37)30(61-19)46-11-42-22-26(38)40-10-41-27(22)46)56-14-63(51,52)58-8-18-20(36)25(62-64)31(60-18)47-12-43-23-28(47)44-34(39)45-29(23)48;1-2-3-4-5-21(48)58-18-8-6-17(7-9-18)34(50)55-16-64-63(53)57-11-20-26(23(37)32(60-20)46-13-42-24-28(38)40-12-41-29(24)46)54-15-62(51,52)56-10-19-22(36)27(61-63)33(59-19)47-14-43-25-30(47)44-35(39)45-31(25)49;1-2-3-4-5-6-7-8-9-10-11-12-53-35(49)55-19-63-62(52)57-14-21-26(23(37)32(59-21)46-16-42-24-28(38)40-15-41-29(24)46)54-18-61(50,51)56-13-20-22(36)27(60-62)33(58-20)47-17-43-25-30(47)44-34(39)45-31(25)48;1-35(2,3)34(49)54-14-53-18-6-4-17(5-7-18)33(48)56-16-64-63(52)58-9-20-25(22(37)31(60-20)45-12-43-23-27(38)39-10-40-28(23)45)55-15-62(50,51)57-8-19-21(36)26(61-63)32(59-19)46-13-44-24-29(46)41-11-42-30(24)47;1-2-3-4-5-6-7-8-9-10-11-12-52-35(48)54-20-62-61(51)56-14-22-27(24(37)33(58-22)45-17-43-25-29(38)39-15-40-30(25)45)53-19-60(49,50)55-13-21-23(36)28(59-61)34(57-21)46-18-44-26-31(46)41-16-42-32(26)47;1-2-3-4-5-6-7-18(42)48-15-56-55(46)50-9-17-23(20(32)29(52-17)40-12-38-21-25(33)34-10-35-26(21)40)47-14-54(44,45)49-8-16-19(31)24(53-55)30(51-16)41-13-39-22-27(41)36-11-37-28(22)43/h4-7,10-12,18-21,24-25,30-31H,8-9,13-15H2,1-3H3,(H,51,52)(H2,38,40,41)(H3,39,44,45,48);6-9,12-14,19-20,22-23,26-27,32-33H,2-5,10-11,15-16H2,1H3,(H,51,52)(H2,38,40,41)(H3,39,44,45,49);15-17,20-23,26-27,32-33H,2-14,18-19H2,1H3,(H,50,51)(H2,38,40,41)(H3,39,44,45,48);4-7,10-13,19-22,25-26,31-32H,8-9,14-16H2,1-3H3,(H,50,51)(H2,38,39,40)(H,41,42,47);15-18,21-24,27-28,33-34H,2-14,19-20H2,1H3,(H,49,50)(H2,38,39,40)(H,41,42,47);10-13,16-17,19-20,23-24,29-30H,2-9,14-15H2,1H3,(H,44,45)(H2,33,34,35)(H,36,37,43)/t18-,19-,20-,21-,24-,25-,30-,31-,64?;19-,20-,22-,23-,26-,27-,32-,33-,63?;20-,21-,22-,23-,26-,27-,32-,33-,62?;19-,20-,21-,22-,25-,26-,31-,32-,63?;21-,22-,23-,24-,27-,28-,33-,34-,61?;16-,17-,19-,20-,23-,24-,29-,30-,55?/m111111/s1.
What are the key properties of [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate?
[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate has a molecular weight of 5623.69 g/mol, XLogP of 25.34, 72 rotatable bonds, 21 hydrogen bond donors, and 133 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-18-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-hexanoyloxybenzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl 4-(2,2-dimethylpropanoyloxymethoxy)benzoate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl dodecyl carbonate;[(1S,6R,8R,9R,10R,16R,18R,19R)-8-(6-aminopurin-9-yl)-9,19-difluoro-13-hydroxy-3,13-dioxo-18-(6-oxo-1H-purin-9-yl)-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-3-yl]sulfanylmethyl octanoate is sourced from PubChem (CID 164988032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).