(6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C145H206N26O33SSi8 — CID 159969528

IUPAC(6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C1[C@H](n2cnc3c(N(C(=O)c4ccc(OC)cc4)C(=O)c4ccc(OC)cc4)ncnc32)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)cc1.COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@]2(CC(C)=O)SCCC#N)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C39H51N5O8Si2.C38H51N5O9Si2.C36H52N6O7SSi2.C22H39N5O5Si2.C10H13N5O4/c1-23(2)53(24(3)4)49-20-32-34(51-54(52-53,25(5)6)26(7)8)27(9)39(50-32)43-22-42-33-35(43)40-21-41-36(33)44(37(45)28-12-16-30(47-10)17-13-28)38(46)29-14-18-31(48-11)19-15-29;1-22(2)53(23(3)4)49-19-30-33(51-54(52-53,24(5)6)25(7)8)32(44)38(50-30)42-21-41-31-34(42)39-20-40-35(31)43(36(45)26-11-15-28(47-9)16-12-26)37(46)27-13-17-29(48-10)18-14-27;1-22(2)51(23(3)4)46-19-29-31(48-52(49-51,24(5)6)25(7)8)36(18-26(9)43,50-17-11-16-37)35(47-29)42-21-40-30-32(38-20-39-33(30)42)41-34(44)27-12-14-28(45-10)15-13-27;1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h12-19,21-26,32,34,39H,9,20H2,1-8,10-11H3;11-18,20-25,30,32-33,38,44H,19H2,1-10H3;12-15,20-25,29,31,35H,11,17-19H2,1-10H3,(H,38,39,41,44);10-16,18-19,22,28H,9H2,1-8H3,(H2,23,24,25);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t32-,34+,39-;30-,32-,33-,38-;29-,31-,35-,36-;16-,18-,19-,22-;4-,6-,7-,10-/m11111/s1
InChIKeyOEJBGOOSGBPEJZ-RNWYOJBMSA-N
MW3098.15 g/mol
LogP23.24
Rot. Bonds40

About (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 159969528) has the molecular formula C145H206N26O33SSi8 and a molecular weight of 3098.15 g/mol. Its IUPAC name is (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID159969528
Molecular FormulaC145H206N26O33SSi8
Molecular Weight3098.15 g/mol
Exact Mass3095.31
IUPAC Name(6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESC=C1[C@H](n2cnc3c(N(C(=O)c4ccc(OC)cc4)C(=O)c4ccc(OC)cc4)ncnc32)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)cc1.COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@]2(CC(C)=O)SCCC#N)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C39H51N5O8Si2.C38H51N5O9Si2.C36H52N6O7SSi2.C22H39N5O5Si2.C10H13N5O4/c1-23(2)53(24(3)4)49-20-32-34(51-54(52-53,25(5)6)26(7)8)27(9)39(50-32)43-22-42-33-35(43)40-21-41-36(33)44(37(45)28-12-16-30(47-10)17-13-28)38(46)29-14-18-31(48-11)19-15-29;1-22(2)53(23(3)4)49-19-30-33(51-54(52-53,24(5)6)25(7)8)32(44)38(50-30)42-21-41-31-34(42)39-20-40-35(31)43(36(45)26-11-15-28(47-9)16-12-26)37(46)27-13-17-29(48-10)18-14-27;1-22(2)51(23(3)4)46-19-29-31(48-52(49-51,24(5)6)25(7)8)36(18-26(9)43,50-17-11-16-37)35(47-29)42-21-40-30-32(38-20-39-33(30)42)41-34(44)27-12-14-28(45-10)15-13-27;1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h12-19,21-26,32,34,39H,9,20H2,1-8,10-11H3;11-18,20-25,30,32-33,38,44H,19H2,1-10H3;12-15,20-25,29,31,35H,11,17-19H2,1-10H3,(H,38,39,41,44);10-16,18-19,22,28H,9H2,1-8H3,(H2,23,24,25);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t32-,34+,39-;30-,32-,33-,38-;29-,31-,35-,36-;16-,18-,19-,22-;4-,6-,7-,10-/m11111/s1
InChIKeyOEJBGOOSGBPEJZ-RNWYOJBMSA-N
XLogP23.24
TPSA718.97 Ų
H-Bond Donors8
H-Bond Acceptors57
Rotatable Bonds40
Heavy Atoms213
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003098.15
LogP ≤ 523.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 159969528) is (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is C=C1[C@H](n2cnc3c(N(C(=O)c4ccc(OC)cc4)C(=O)c4ccc(OC)cc4)ncnc32)O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]12.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)c2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)cc1.COc1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@@]2(CC(C)=O)SCCC#N)cc1.Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OEJBGOOSGBPEJZ-RNWYOJBMSA-N. The full InChI is InChI=1S/C39H51N5O8Si2.C38H51N5O9Si2.C36H52N6O7SSi2.C22H39N5O5Si2.C10H13N5O4/c1-23(2)53(24(3)4)49-20-32-34(51-54(52-53,25(5)6)26(7)8)27(9)39(50-32)43-22-42-33-35(43)40-21-41-36(33)44(37(45)28-12-16-30(47-10)17-13-28)38(46)29-14-18-31(48-11)19-15-29;1-22(2)53(23(3)4)49-19-30-33(51-54(52-53,24(5)6)25(7)8)32(44)38(50-30)42-21-41-31-34(42)39-20-40-35(31)43(36(45)26-11-15-28(47-9)16-12-26)37(46)27-13-17-29(48-10)18-14-27;1-22(2)51(23(3)4)46-19-29-31(48-52(49-51,24(5)6)25(7)8)36(18-26(9)43,50-17-11-16-37)35(47-29)42-21-40-30-32(38-20-39-33(30)42)41-34(44)27-12-14-28(45-10)15-13-27;1-12(2)33(13(3)4)29-9-16-19(31-34(32-33,14(5)6)15(7)8)18(28)22(30-16)27-11-26-17-20(23)24-10-25-21(17)27;11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h12-19,21-26,32,34,39H,9,20H2,1-8,10-11H3;11-18,20-25,30,32-33,38,44H,19H2,1-10H3;12-15,20-25,29,31,35H,11,17-19H2,1-10H3,(H,38,39,41,44);10-16,18-19,22,28H,9H2,1-8H3,(H2,23,24,25);2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t32-,34+,39-;30-,32-,33-,38-;29-,31-,35-,36-;16-,18-,19-,22-;4-,6-,7-,10-/m11111/s1.
What are the key properties of (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 3098.15 g/mol, XLogP of 23.24, 40 rotatable bonds, 8 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,9R,9aS)-8-(6-aminopurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol;N-[9-[(6aR,8R,9R,9aR)-9-(2-cyanoethylsulfanyl)-9-(2-oxopropyl)-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxybenzamide;N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 159969528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).