(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane

C107H127Cl2FN44O47P10S10 — CID 157377062

IUPAC(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane
SMILESC.Nc1ccnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21.Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21.Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21.Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP(O)(=S)O[C@@H]1[C@@H]2O.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/2C22H26N8O10P2S2.C21H24ClN9O9P2S2.C21H24FN9O9P2S2.C20H23ClN10O9P2S2.CH4/c23-10-1-3-25-20-13(10)28-8-30(20)21-15(32)16-12(38-21)6-36-42(34,44)40-17-14(31)11(5-35-41(33,43)39-16)37-22(17)29-4-2-9-18(24)26-7-27-19(9)29;23-10-1-3-25-19-9(10)2-4-29(19)21-15(32)16-12(38-21)6-36-42(34,44)40-17-14(31)11(5-35-41(33,43)39-16)37-22(17)30-8-28-13-18(24)26-7-27-20(13)30;2*22-11-15-10(38-20(11)30-6-28-12-8(23)1-2-25-18(12)30)4-36-42(34,44)40-16-14(32)9(3-35-41(33,43)39-15)37-21(16)31-7-29-13-17(24)26-5-27-19(13)31;21-9-13-8(38-19(9)30-5-28-10-15(22)24-3-26-17(10)30)2-36-42(34,44)40-14-12(32)7(1-35-41(33,43)39-13)37-20(14)31-6-29-11-16(23)25-4-27-18(11)31;/h2*1-4,7-8,11-12,14-17,21-22,31-32H,5-6H2,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27);2*1-2,5-7,9-11,14-16,20-21,32H,3-4H2,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27);3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);1H4/t2*11-,12-,14-,15-,16-,17-,21-,22-,41?,42?;2*9-,10-,11-,14-,15-,16-,20-,21-,41?,42?;7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;/m11111./s1
InChIKeyBKLCZWPBNKHOBK-MNMOVJFXSA-N
MW3501.77 g/mol
LogP1.55
Rot. Bonds10

About (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane

(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane (PubChem CID 157377062) has the molecular formula C107H127Cl2FN44O47P10S10 and a molecular weight of 3501.77 g/mol. Its IUPAC name is (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane.

Molecular Properties

Compound Name(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane
PubChem CID157377062
Molecular FormulaC107H127Cl2FN44O47P10S10
Molecular Weight3501.77 g/mol
Exact Mass3498.28
IUPAC Name(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane
SMILESC.Nc1ccnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21.Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21.Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21.Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP(O)(=S)O[C@@H]1[C@@H]2O.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/2C22H26N8O10P2S2.C21H24ClN9O9P2S2.C21H24FN9O9P2S2.C20H23ClN10O9P2S2.CH4/c23-10-1-3-25-20-13(10)28-8-30(20)21-15(32)16-12(38-21)6-36-42(34,44)40-17-14(31)11(5-35-41(33,43)39-16)37-22(17)29-4-2-9-18(24)26-7-27-19(9)29;23-10-1-3-25-19-9(10)2-4-29(19)21-15(32)16-12(38-21)6-36-42(34,44)40-17-14(31)11(5-35-41(33,43)39-16)37-22(17)30-8-28-13-18(24)26-7-27-20(13)30;2*22-11-15-10(38-20(11)30-6-28-12-8(23)1-2-25-18(12)30)4-36-42(34,44)40-16-14(32)9(3-35-41(33,43)39-15)37-21(16)31-7-29-13-17(24)26-5-27-19(13)31;21-9-13-8(38-19(9)30-5-28-10-15(22)24-3-26-17(10)30)2-36-42(34,44)40-14-12(32)7(1-35-41(33,43)39-13)37-20(14)31-6-29-11-16(23)25-4-27-18(11)31;/h2*1-4,7-8,11-12,14-17,21-22,31-32H,5-6H2,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27);2*1-2,5-7,9-11,14-16,20-21,32H,3-4H2,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27);3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);1H4/t2*11-,12-,14-,15-,16-,17-,21-,22-,41?,42?;2*9-,10-,11-,14-,15-,16-,20-,21-,41?,42?;7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;/m11111./s1
InChIKeyBKLCZWPBNKHOBK-MNMOVJFXSA-N
XLogP1.55
TPSA1236.51 Ų
H-Bond Donors27
H-Bond Acceptors91
Rotatable Bonds10
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003501.77
LogP ≤ 51.55
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1091

Analyze (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane with MolForge

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What is the IUPAC name of (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?
The IUPAC name of (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane (CID 157377062) is (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane.
What is the SMILES notation for (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?
The canonical SMILES for (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane is C.Nc1ccnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c(N)ncnc21.Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21.Nc1ccnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1F)O[C@H]3n1cnc2c(N)ncnc21.Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ccnc54)O[C@@H]3COP(O)(=S)O[C@@H]1[C@@H]2O.Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(O)(=S)O[C@H]2[C@H]1Cl)O[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?
The InChIKey is BKLCZWPBNKHOBK-MNMOVJFXSA-N. The full InChI is InChI=1S/2C22H26N8O10P2S2.C21H24ClN9O9P2S2.C21H24FN9O9P2S2.C20H23ClN10O9P2S2.CH4/c23-10-1-3-25-20-13(10)28-8-30(20)21-15(32)16-12(38-21)6-36-42(34,44)40-17-14(31)11(5-35-41(33,43)39-16)37-22(17)29-4-2-9-18(24)26-7-27-19(9)29;23-10-1-3-25-19-9(10)2-4-29(19)21-15(32)16-12(38-21)6-36-42(34,44)40-17-14(31)11(5-35-41(33,43)39-16)37-22(17)30-8-28-13-18(24)26-7-27-20(13)30;2*22-11-15-10(38-20(11)30-6-28-12-8(23)1-2-25-18(12)30)4-36-42(34,44)40-16-14(32)9(3-35-41(33,43)39-15)37-21(16)31-7-29-13-17(24)26-5-27-19(13)31;21-9-13-8(38-19(9)30-5-28-10-15(22)24-3-26-17(10)30)2-36-42(34,44)40-14-12(32)7(1-35-41(33,43)39-13)37-20(14)31-6-29-11-16(23)25-4-27-18(11)31;/h2*1-4,7-8,11-12,14-17,21-22,31-32H,5-6H2,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27);2*1-2,5-7,9-11,14-16,20-21,32H,3-4H2,(H2,23,25)(H,33,43)(H,34,44)(H2,24,26,27);3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);1H4/t2*11-,12-,14-,15-,16-,17-,21-,22-,41?,42?;2*9-,10-,11-,14-,15-,16-,20-,21-,41?,42?;7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;/m11111./s1.
What are the key properties of (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane?
(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane has a molecular weight of 3501.77 g/mol, XLogP of 1.55, 10 rotatable bonds, 27 hydrogen bond donors, and 91 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10R,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;(1R,6R,8R,9R,10S,15R,17R,18R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-chloro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol;methane is sourced from PubChem (CID 157377062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).