(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;bis((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

C106H135Cl2FN48O47P10S10 — CID 167662865

IUPAC(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;bis((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.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]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/2C21H25N9O10P2S2.2C20H23ClN10O9P2S2.C20H23FN10O9P2S2.4CH4/c22-16-8-1-2-29(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;3*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*1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);3*3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);4*1H4/t2*9-,10-,12-,13-,14-,15-,20-,21-,41?,42?;3*7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;;;;/m11111..../s1
InChIKeySETYLUVIRIDRFD-JISZODIYSA-N
MW3553.85 g/mol
LogP1.04
Rot. Bonds10

About (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;bis((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,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;bis((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 167662865) has the molecular formula C106H135Cl2FN48O47P10S10 and a molecular weight of 3553.85 g/mol. Its IUPAC name is (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;bis((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,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;bis((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 CID167662865
Molecular FormulaC106H135Cl2FN48O47P10S10
Molecular Weight3553.85 g/mol
Exact Mass3550.36
IUPAC Name(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;bis((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.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]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/2C21H25N9O10P2S2.2C20H23ClN10O9P2S2.C20H23FN10O9P2S2.4CH4/c22-16-8-1-2-29(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;3*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*1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);3*3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);4*1H4/t2*9-,10-,12-,13-,14-,15-,20-,21-,41?,42?;3*7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;;;;/m11111..../s1
InChIKeySETYLUVIRIDRFD-JISZODIYSA-N
XLogP1.04
TPSA1288.07 Ų
H-Bond Donors27
H-Bond Acceptors95
Rotatable Bonds10
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003553.85
LogP ≤ 51.04
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1095

Analyze (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;bis((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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Launch Full Analysis

Related Compounds

(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-8-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 139600329
CID 46880161
CID 46880161
CID 46880163
CID 46880163
CID 46880164
CID 46880164
CID 46880167
CID 46880167
CID 46880168
CID 46880168
CID 46880170
CID 46880170
CID 46880171
CID 46880171
CID 46880173
CID 46880173
CID 46880174
CID 46880174
CID 46880175
CID 46880175
CID 46880176
CID 46880176

Frequently Asked Questions

What is the IUPAC name of (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;bis((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,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;bis((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 167662865) is (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;bis((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,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;bis((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,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;bis((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.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]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,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;bis((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 SETYLUVIRIDRFD-JISZODIYSA-N. The full InChI is InChI=1S/2C21H25N9O10P2S2.2C20H23ClN10O9P2S2.C20H23FN10O9P2S2.4CH4/c22-16-8-1-2-29(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;3*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*1-2,5-7,9-10,12-15,20-21,31-32H,3-4H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);3*3-9,12-14,19-20,32H,1-2H2,(H,33,43)(H,34,44)(H2,22,24,26)(H2,23,25,27);4*1H4/t2*9-,10-,12-,13-,14-,15-,20-,21-,41?,42?;3*7-,8-,9-,12-,13-,14-,19-,20-,41?,42?;;;;/m11111..../s1.
What are the key properties of (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;bis((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,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;bis((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 3553.85 g/mol, XLogP of 1.04, 10 rotatable bonds, 27 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for (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;bis((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 167662865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).