(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane

C108H140Cl2FN47O47P10S10 — CID 167642297

IUPAC(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane
SMILESC.C.C.C.C.Nc1ncnc2c1ccn2[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.Nc1ncnc2c1ccn2[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.Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)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.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]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C21H24ClN9O9P2S2.2C21H25N9O10P2S2.C20H23ClN10O9P2S2.C20H23FN10O9P2S2.5CH4/c22-11-14-10(38-20(11)30-2-1-8-16(23)25-5-27-18(8)30)4-36-42(34,44)40-15-13(32)9(3-35-41(33,43)39-14)37-21(15)31-7-29-12-17(24)26-6-28-19(12)31;22-16-8-1-2-29(18(8)26-5-24-16)21-15-12(31)9(37-21)3-35-41(33,43)39-14-10(4-36-42(34,44)40-15)38-20(13(14)32)30-7-28-11-17(23)25-6-27-19(11)30;22-16-8-1-2-29(18(8)26-5-24-16)20-13(32)14-10(38-20)4-36-42(34,44)40-15-12(31)9(3-35-41(33,43)39-14)37-21(15)30-7-28-11-17(23)25-6-27-19(11)30;2*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;;;;;/h1-2,5-7,9-11,13-15,20-21,32H,3-4H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28);2*1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);2*3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);5*1H4/t9-,10-,11-,13-,14-,15-,20-,21-,41?,42?;2*9-,10-,12-,13-,14-,15-,20-,21-,41?,42?;2*7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;;;;;/m11111...../s1
InChIKeyPILMFEPABQQIEB-NIGSHIETSA-N
MW3568.90 g/mol
LogP2.28
Rot. Bonds10

About (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane

(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane (PubChem CID 167642297) has the molecular formula C108H140Cl2FN47O47P10S10 and a molecular weight of 3568.90 g/mol. Its IUPAC name is (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane.

Molecular Properties

Compound Name(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane
PubChem CID167642297
Molecular FormulaC108H140Cl2FN47O47P10S10
Molecular Weight3568.90 g/mol
Exact Mass3565.40
IUPAC Name(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane
SMILESC.C.C.C.C.Nc1ncnc2c1ccn2[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.Nc1ncnc2c1ccn2[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.Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)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.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]1F)O[C@H]3n1cnc2c(N)ncnc21
InChIInChI=1S/C21H24ClN9O9P2S2.2C21H25N9O10P2S2.C20H23ClN10O9P2S2.C20H23FN10O9P2S2.5CH4/c22-11-14-10(38-20(11)30-2-1-8-16(23)25-5-27-18(8)30)4-36-42(34,44)40-15-13(32)9(3-35-41(33,43)39-14)37-21(15)31-7-29-12-17(24)26-6-28-19(12)31;22-16-8-1-2-29(18(8)26-5-24-16)21-15-12(31)9(37-21)3-35-41(33,43)39-14-10(4-36-42(34,44)40-15)38-20(13(14)32)30-7-28-11-17(23)25-6-27-19(11)30;22-16-8-1-2-29(18(8)26-5-24-16)20-13(32)14-10(38-20)4-36-42(34,44)40-15-12(31)9(3-35-41(33,43)39-14)37-21(15)30-7-28-11-17(23)25-6-27-19(11)30;2*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;;;;;/h1-2,5-7,9-11,13-15,20-21,32H,3-4H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28);2*1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);2*3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);5*1H4/t9-,10-,11-,13-,14-,15-,20-,21-,41?,42?;2*9-,10-,12-,13-,14-,15-,20-,21-,41?,42?;2*7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;;;;;/m11111...../s1
InChIKeyPILMFEPABQQIEB-NIGSHIETSA-N
XLogP2.28
TPSA1275.18 Ų
H-Bond Donors27
H-Bond Acceptors94
Rotatable Bonds10
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003568.90
LogP ≤ 52.28
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1094

Analyze (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane with MolForge

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What is the IUPAC name of (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane?
The IUPAC name of (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane (CID 167642297) is (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane.
What is the SMILES notation for (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane?
The canonical SMILES for (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane is C.C.C.C.C.Nc1ncnc2c1ccn2[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.Nc1ncnc2c1ccn2[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.Nc1ncnc2c1ccn2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)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.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]1F)O[C@H]3n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane?
The InChIKey is PILMFEPABQQIEB-NIGSHIETSA-N. The full InChI is InChI=1S/C21H24ClN9O9P2S2.2C21H25N9O10P2S2.C20H23ClN10O9P2S2.C20H23FN10O9P2S2.5CH4/c22-11-14-10(38-20(11)30-2-1-8-16(23)25-5-27-18(8)30)4-36-42(34,44)40-15-13(32)9(3-35-41(33,43)39-14)37-21(15)31-7-29-12-17(24)26-6-28-19(12)31;22-16-8-1-2-29(18(8)26-5-24-16)21-15-12(31)9(37-21)3-35-41(33,43)39-14-10(4-36-42(34,44)40-15)38-20(13(14)32)30-7-28-11-17(23)25-6-27-19(11)30;22-16-8-1-2-29(18(8)26-5-24-16)20-13(32)14-10(38-20)4-36-42(34,44)40-15-12(31)9(3-35-41(33,43)39-14)37-21(15)30-7-28-11-17(23)25-6-27-19(11)30;2*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;;;;;/h1-2,5-7,9-11,13-15,20-21,32H,3-4H2,(H,33,43)(H,34,44)(H2,23,25,27)(H2,24,26,28);2*1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);2*3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);5*1H4/t9-,10-,11-,13-,14-,15-,20-,21-,41?,42?;2*9-,10-,12-,13-,14-,15-,20-,21-,41?,42?;2*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)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane?
(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane has a molecular weight of 3568.90 g/mol, XLogP of 2.28, 10 rotatable bonds, 27 hydrogen bond donors, and 94 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-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,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(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)-8-(6-aminopurin-9-yl)-17-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-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;(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(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;methane is sourced from PubChem (CID 167642297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).