9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate

C191H218N28O29S4 — CID 161369390

IUPAC9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate
SMILESCCCC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CC[C@H]1O[C@@H](N2C=C(CSC(C)=O)C(=O)CC2=O)C[C@@H]1C.CC[C@H]1O[C@@H](N2C=C(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C(=O)CC2=O)C[C@@H]1C.CC[C@H]1O[C@@H](n2cc(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)c(N)nc2=O)C[C@@H]1C.COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CCCSCc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3N)[C@H]3OC(C)(C)O[C@H]32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H54N6O7S.C47H54N8O6S.C45H50N8O8S.C36H39N5O4.C15H21NO4S/c1-6-37-30(2)24-40(58-37)53-26-31(36(55)25-39(53)56)27-62-23-13-18-38-42-43(61-47(3,4)60-42)46(59-38)54-29-51-41-44(49-28-50-45(41)54)52-48(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-19-21-35(57-5)22-20-34;1-6-35-29(2)24-37(58-35)54-25-30(41(48)52-45(54)56)26-62-23-13-18-36-39-40(61-46(3,4)60-39)44(59-36)55-28-51-38-42(49-27-50-43(38)55)53-47(31-14-9-7-10-15-31,32-16-11-8-12-17-32)33-19-21-34(57-5)22-20-33;1-44(2)60-37-33(15-10-20-62-24-27-22-52(43(56)50-39(27)46)35-21-32(55)34(23-54)58-35)59-42(38(37)61-44)53-26-49-36-40(47-25-48-41(36)53)51-45(28-11-6-4-7-12-28,29-13-8-5-9-14-29)30-16-18-31(57-3)19-17-30;1-5-6-17-28-30-31(45-35(2,3)44-30)34(43-28)41-23-39-29-32(37-22-38-33(29)41)40-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-18-20-27(42-4)21-19-26;1-4-13-9(2)5-15(20-13)16-7-11(8-21-10(3)17)12(18)6-14(16)19/h7-12,14-17,19-22,26,28-30,37-38,40,42-43,46H,6,13,18,23-25,27H2,1-5H3,(H,49,50,52);7-12,14-17,19-22,25,27-29,35-37,39-40,44H,6,13,18,23-24,26H2,1-5H3,(H2,48,52,56)(H,49,50,53);4-9,11-14,16-19,22,25-26,32-35,37-38,42,54-55H,10,15,20-21,23-24H2,1-3H3,(H2,46,50,56)(H,47,48,51);7-16,18-23,28,30-31,34H,5-6,17H2,1-4H3,(H,37,38,40);7,9,13,15H,4-6,8H2,1-3H3/t30-,37+,38+,40+,42+,43+,46+;29-,35+,36+,37+,39+,40+,44+;32-,33+,34+,35+,37+,38+,42+;28-,30-,31-,34-;9-,13+,15+/m00010/s1
InChIKeyVQGLGFIKBSDEEB-NKROTTNWSA-N
MW3498.28 g/mol
LogP29.97
Rot. Bonds59

About 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate

9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate (PubChem CID 161369390) has the molecular formula C191H218N28O29S4 and a molecular weight of 3498.28 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate
PubChem CID161369390
Molecular FormulaC191H218N28O29S4
Molecular Weight3498.28 g/mol
Exact Mass3495.53
IUPAC Name9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate
SMILESCCCC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CC[C@H]1O[C@@H](N2C=C(CSC(C)=O)C(=O)CC2=O)C[C@@H]1C.CC[C@H]1O[C@@H](N2C=C(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C(=O)CC2=O)C[C@@H]1C.CC[C@H]1O[C@@H](n2cc(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)c(N)nc2=O)C[C@@H]1C.COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CCCSCc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3N)[C@H]3OC(C)(C)O[C@H]32)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C48H54N6O7S.C47H54N8O6S.C45H50N8O8S.C36H39N5O4.C15H21NO4S/c1-6-37-30(2)24-40(58-37)53-26-31(36(55)25-39(53)56)27-62-23-13-18-38-42-43(61-47(3,4)60-42)46(59-38)54-29-51-41-44(49-28-50-45(41)54)52-48(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-19-21-35(57-5)22-20-34;1-6-35-29(2)24-37(58-35)54-25-30(41(48)52-45(54)56)26-62-23-13-18-36-39-40(61-46(3,4)60-39)44(59-36)55-28-51-38-42(49-27-50-43(38)55)53-47(31-14-9-7-10-15-31,32-16-11-8-12-17-32)33-19-21-34(57-5)22-20-33;1-44(2)60-37-33(15-10-20-62-24-27-22-52(43(56)50-39(27)46)35-21-32(55)34(23-54)58-35)59-42(38(37)61-44)53-26-49-36-40(47-25-48-41(36)53)51-45(28-11-6-4-7-12-28,29-13-8-5-9-14-29)30-16-18-31(57-3)19-17-30;1-5-6-17-28-30-31(45-35(2,3)44-30)34(43-28)41-23-39-29-32(37-22-38-33(29)41)40-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-18-20-27(42-4)21-19-26;1-4-13-9(2)5-15(20-13)16-7-11(8-21-10(3)17)12(18)6-14(16)19/h7-12,14-17,19-22,26,28-30,37-38,40,42-43,46H,6,13,18,23-25,27H2,1-5H3,(H,49,50,52);7-12,14-17,19-22,25,27-29,35-37,39-40,44H,6,13,18,23-24,26H2,1-5H3,(H2,48,52,56)(H,49,50,53);4-9,11-14,16-19,22,25-26,32-35,37-38,42,54-55H,10,15,20-21,23-24H2,1-3H3,(H2,46,50,56)(H,47,48,51);7-16,18-23,28,30-31,34H,5-6,17H2,1-4H3,(H,37,38,40);7,9,13,15H,4-6,8H2,1-3H3/t30-,37+,38+,40+,42+,43+,46+;29-,35+,36+,37+,39+,40+,44+;32-,33+,34+,35+,37+,38+,42+;28-,30-,31-,34-;9-,13+,15+/m00010/s1
InChIKeyVQGLGFIKBSDEEB-NKROTTNWSA-N
XLogP29.97
TPSA661.23 Ų
H-Bond Donors8
H-Bond Acceptors59
Rotatable Bonds59
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003498.28
LogP ≤ 529.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1059

Analyze 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate with MolForge

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Related Compounds

5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione
CID 161369393
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-2-yl]methyl-[2-[1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]-2-oxopyrimidin-5-yl]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162454180
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanylmethyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66718251
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine;[(2R,3S,5R)-3-fluoro-4-[(4-methoxyphenyl)methoxy]-5-[6-(tritylamino)purin-9-yl]oxolan-2-yl]methanol;methane
CID 163747444
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
tert-butyl 5-[[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-[[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 166047771
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
N-[9-[(3aR,4R,6R,6aR)-6-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 24766815
S-[[(4R,6S,6aR)-4-[6-[[4-[(4-methoxyphenyl)methoxy]phenyl]methylamino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] ethanethioate
CID 153301888

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate (CID 161369390) is 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate is CCCC[C@H]1O[C@@H](n2cnc3c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.CC[C@H]1O[C@@H](N2C=C(CSC(C)=O)C(=O)CC2=O)C[C@@H]1C.CC[C@H]1O[C@@H](N2C=C(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)C(=O)CC2=O)C[C@@H]1C.CC[C@H]1O[C@@H](n2cc(CSCCC[C@H]3O[C@@H](n4cnc5c(NC(c6ccccc6)(c6ccccc6)c6ccc(OC)cc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)c(N)nc2=O)C[C@@H]1C.COc1ccc(C(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CCCSCc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3N)[C@H]3OC(C)(C)O[C@H]32)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate?
The InChIKey is VQGLGFIKBSDEEB-NKROTTNWSA-N. The full InChI is InChI=1S/C48H54N6O7S.C47H54N8O6S.C45H50N8O8S.C36H39N5O4.C15H21NO4S/c1-6-37-30(2)24-40(58-37)53-26-31(36(55)25-39(53)56)27-62-23-13-18-38-42-43(61-47(3,4)60-42)46(59-38)54-29-51-41-44(49-28-50-45(41)54)52-48(32-14-9-7-10-15-32,33-16-11-8-12-17-33)34-19-21-35(57-5)22-20-34;1-6-35-29(2)24-37(58-35)54-25-30(41(48)52-45(54)56)26-62-23-13-18-36-39-40(61-46(3,4)60-39)44(59-36)55-28-51-38-42(49-27-50-43(38)55)53-47(31-14-9-7-10-15-31,32-16-11-8-12-17-32)33-19-21-34(57-5)22-20-33;1-44(2)60-37-33(15-10-20-62-24-27-22-52(43(56)50-39(27)46)35-21-32(55)34(23-54)58-35)59-42(38(37)61-44)53-26-49-36-40(47-25-48-41(36)53)51-45(28-11-6-4-7-12-28,29-13-8-5-9-14-29)30-16-18-31(57-3)19-17-30;1-5-6-17-28-30-31(45-35(2,3)44-30)34(43-28)41-23-39-29-32(37-22-38-33(29)41)40-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-18-20-27(42-4)21-19-26;1-4-13-9(2)5-15(20-13)16-7-11(8-21-10(3)17)12(18)6-14(16)19/h7-12,14-17,19-22,26,28-30,37-38,40,42-43,46H,6,13,18,23-25,27H2,1-5H3,(H,49,50,52);7-12,14-17,19-22,25,27-29,35-37,39-40,44H,6,13,18,23-24,26H2,1-5H3,(H2,48,52,56)(H,49,50,53);4-9,11-14,16-19,22,25-26,32-35,37-38,42,54-55H,10,15,20-21,23-24H2,1-3H3,(H2,46,50,56)(H,47,48,51);7-16,18-23,28,30-31,34H,5-6,17H2,1-4H3,(H,37,38,40);7,9,13,15H,4-6,8H2,1-3H3/t30-,37+,38+,40+,42+,43+,46+;29-,35+,36+,37+,39+,40+,44+;32-,33+,34+,35+,37+,38+,42+;28-,30-,31-,34-;9-,13+,15+/m00010/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate?
9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate has a molecular weight of 3498.28 g/mol, XLogP of 29.97, 59 rotatable bonds, 8 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-butyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;5-[3-[(3aR,4R,6R,6aR)-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propylsulfanylmethyl]-1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]pyridine-2,4-dione;S-[[1-[(2R,4S,5R)-5-ethyl-4-methyloxolan-2-yl]-4,6-dioxo-3-pyridinyl]methyl] ethanethioate is sourced from PubChem (CID 161369390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).