[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate

C117H150F4N36O51P8S8 — CID 158801438

IUPAC[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
SMILESCC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)OC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)OC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(SCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O
InChIInChI=1S/C33H44FN9O13P2S2.C31H40FN9O15P2S2.C27H34FN9O11P2S2.C26H32FN9O12P2S2/c1-32(2,3)30(45)49-14-59-57(47)51-9-17-22(44)24(29(53-17)43-13-41-21-25(36)38-11-39-27(21)43)56-58(48,60-15-50-31(46)33(4,5)6)52-10-18-23(55-57)19(34)28(54-18)42-12-40-20-16(35)7-8-37-26(20)42;1-14(2)51-30(43)47-12-59-57(45)49-7-17-22(42)24(29(53-17)41-11-39-21-25(34)36-9-37-27(21)41)56-58(46,60-13-48-31(44)52-15(3)4)50-8-18-23(55-57)19(32)28(54-18)40-10-38-20-16(33)5-6-35-26(20)40;1-27(2,3)26(39)42-11-52-50(41)44-7-14-19(15(28)24(46-14)36-9-34-16-12(29)4-5-31-22(16)36)47-49(40,51)43-6-13-18(38)20(48-50)25(45-13)37-10-35-17-21(30)32-8-33-23(17)37;1-11(2)44-26(38)41-10-52-50(40)43-6-14-19(15(27)24(46-14)35-8-33-16-12(28)3-4-30-22(16)35)47-49(39,51)42-5-13-18(37)20(48-50)25(45-13)36-9-34-17-21(29)31-7-32-23(17)36/h7-8,11-13,17-19,22-24,28-29,44H,9-10,14-15H2,1-6H3,(H2,35,37)(H2,36,38,39);5-6,9-11,14-15,17-19,22-24,28-29,42H,7-8,12-13H2,1-4H3,(H2,33,35)(H2,34,36,37);4-5,8-10,13-15,18-20,24-25,38H,6-7,11H2,1-3H3,(H2,29,31)(H,40,51)(H2,30,32,33);3-4,7-9,11,13-15,18-20,24-25,37H,5-6,10H2,1-2H3,(H2,28,30)(H,39,51)(H2,29,31,32)/t2*17-,18-,19?,22+,23+,24?,28-,29-,57?,58?;2*13-,14-,15?,18+,19+,20?,24-,25-,49?,50?/m1111/s1
InChIKeyITNOBZCXSLPGJP-NMLMMBDZSA-N
MW3457.01 g/mol
LogP14.49
Rot. Bonds29

About [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate

[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate (PubChem CID 158801438) has the molecular formula C117H150F4N36O51P8S8 and a molecular weight of 3457.01 g/mol. Its IUPAC name is [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
PubChem CID158801438
Molecular FormulaC117H150F4N36O51P8S8
Molecular Weight3457.01 g/mol
Exact Mass3454.59
IUPAC Name[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
SMILESCC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)OC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)OC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(SCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O
InChIInChI=1S/C33H44FN9O13P2S2.C31H40FN9O15P2S2.C27H34FN9O11P2S2.C26H32FN9O12P2S2/c1-32(2,3)30(45)49-14-59-57(47)51-9-17-22(44)24(29(53-17)43-13-41-21-25(36)38-11-39-27(21)43)56-58(48,60-15-50-31(46)33(4,5)6)52-10-18-23(55-57)19(34)28(54-18)42-12-40-20-16(35)7-8-37-26(20)42;1-14(2)51-30(43)47-12-59-57(45)49-7-17-22(42)24(29(53-17)41-11-39-21-25(34)36-9-37-27(21)41)56-58(46,60-13-48-31(44)52-15(3)4)50-8-18-23(55-57)19(32)28(54-18)40-10-38-20-16(33)5-6-35-26(20)40;1-27(2,3)26(39)42-11-52-50(41)44-7-14-19(15(28)24(46-14)36-9-34-16-12(29)4-5-31-22(16)36)47-49(40,51)43-6-13-18(38)20(48-50)25(45-13)37-10-35-17-21(30)32-8-33-23(17)37;1-11(2)44-26(38)41-10-52-50(40)43-6-14-19(15(27)24(46-14)35-8-33-16-12(28)3-4-30-22(16)35)47-49(39,51)42-5-13-18(37)20(48-50)25(45-13)36-9-34-17-21(29)31-7-32-23(17)36/h7-8,11-13,17-19,22-24,28-29,44H,9-10,14-15H2,1-6H3,(H2,35,37)(H2,36,38,39);5-6,9-11,14-15,17-19,22-24,28-29,42H,7-8,12-13H2,1-4H3,(H2,33,35)(H2,34,36,37);4-5,8-10,13-15,18-20,24-25,38H,6-7,11H2,1-3H3,(H2,29,31)(H,40,51)(H2,30,32,33);3-4,7-9,11,13-15,18-20,24-25,37H,5-6,10H2,1-2H3,(H2,28,30)(H,39,51)(H2,29,31,32)/t2*17-,18-,19?,22+,23+,24?,28-,29-,57?,58?;2*13-,14-,15?,18+,19+,20?,24-,25-,49?,50?/m1111/s1
InChIKeyITNOBZCXSLPGJP-NMLMMBDZSA-N
XLogP14.49
TPSA1133.05 Ų
H-Bond Donors14
H-Bond Acceptors93
Rotatable Bonds29
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003457.01
LogP ≤ 514.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1093

Analyze [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate with MolForge

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Launch Full Analysis

Related Compounds

[(15R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methylsulfanyl-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
CID 129202892
[(1S,9S)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate
CID 129203076
(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
(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
(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
[(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
9-[(1R,6R,8R,9R,10R,15S,17R,18R)-8-(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-18-methyl-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
CID 162200569
CID 174118093
CID 174118093
(1S,10S,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-methoxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129202883
[(15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
CID 129202890
(1R,5R,6R,7R,9R,14R,15R,17S)-7,15-bis(6-aminopurin-9-yl)-6-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,8,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[12.2.1.05,9]heptadecan-17-ol
CID 147203794
(1R,8R,9R,10R,15R,17S,18R)-8-(6-aminopurin-9-yl)-17-ethynyl-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 138569277

Frequently Asked Questions

What is the IUPAC name of [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?
The IUPAC name of [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate (CID 158801438) is [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate.
What is the SMILES notation for [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?
The canonical SMILES for [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate is CC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(SCOC(=O)C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)(C)C(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)OC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.CC(C)OC(=O)OCSP1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C(F)[C@H]2OP(=O)(SCOC(=O)OC(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O1)[C@H]2O.
What is the InChIKey of [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?
The InChIKey is ITNOBZCXSLPGJP-NMLMMBDZSA-N. The full InChI is InChI=1S/C33H44FN9O13P2S2.C31H40FN9O15P2S2.C27H34FN9O11P2S2.C26H32FN9O12P2S2/c1-32(2,3)30(45)49-14-59-57(47)51-9-17-22(44)24(29(53-17)43-13-41-21-25(36)38-11-39-27(21)43)56-58(48,60-15-50-31(46)33(4,5)6)52-10-18-23(55-57)19(34)28(54-18)42-12-40-20-16(35)7-8-37-26(20)42;1-14(2)51-30(43)47-12-59-57(45)49-7-17-22(42)24(29(53-17)41-11-39-21-25(34)36-9-37-27(21)41)56-58(46,60-13-48-31(44)52-15(3)4)50-8-18-23(55-57)19(32)28(54-18)40-10-38-20-16(33)5-6-35-26(20)40;1-27(2,3)26(39)42-11-52-50(41)44-7-14-19(15(28)24(46-14)36-9-34-16-12(29)4-5-31-22(16)36)47-49(40,51)43-6-13-18(38)20(48-50)25(45-13)37-10-35-17-21(30)32-8-33-23(17)37;1-11(2)44-26(38)41-10-52-50(40)43-6-14-19(15(27)24(46-14)35-8-33-16-12(28)3-4-30-22(16)35)47-49(39,51)42-5-13-18(37)20(48-50)25(45-13)36-9-34-17-21(29)31-7-32-23(17)36/h7-8,11-13,17-19,22-24,28-29,44H,9-10,14-15H2,1-6H3,(H2,35,37)(H2,36,38,39);5-6,9-11,14-15,17-19,22-24,28-29,42H,7-8,12-13H2,1-4H3,(H2,33,35)(H2,34,36,37);4-5,8-10,13-15,18-20,24-25,38H,6-7,11H2,1-3H3,(H2,29,31)(H,40,51)(H2,30,32,33);3-4,7-9,11,13-15,18-20,24-25,37H,5-6,10H2,1-2H3,(H2,28,30)(H,39,51)(H2,29,31,32)/t2*17-,18-,19?,22+,23+,24?,28-,29-,57?,58?;2*13-,14-,15?,18+,19+,20?,24-,25-,49?,50?/m1111/s1.
What are the key properties of [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate?
[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate has a molecular weight of 3457.01 g/mol, XLogP of 14.49, 29 rotatable bonds, 14 hydrogen bond donors, and 93 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethylsulfanyl)-9-fluoro-18-hydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-12,18-dihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl 2,2-dimethylpropanoate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-3-(propan-2-yloxycarbonyloxymethylsulfanyl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-12-yl]sulfanylmethyl propan-2-yl carbonate;[(6R,8R,10S,15R,17R,18S)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-3,12-dioxo-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]sulfanylmethyl propan-2-yl carbonate is sourced from PubChem (CID 158801438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).