[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

C166H207F15N30O53 — CID 162000081

IUPAC[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@](OC(=O)c2ccccc2)(C(F)(F)F)[C@H]1OC(C)=O.CC(C)(C)C(=O)Nc1nc(OC2CCCC2)nc2nc[nH]c12.CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)C(F)(F)F)O1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)O)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.CC1(C)O[C@H]2O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]2O1.CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@](OC(=O)c3ccccc3)(C(F)(F)F)[C@H]2O1.Nc1nc(OC2CCCC2)nc2c1ncn2C1CCCO1.Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1OC(CO)(CO)[C@@H](O)[C@H]1O.Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]1O
InChIInChI=1S/C24H21F3O9.C23H21F3O7.C18H25N5O6.C18H25N5O5.C16H20F3N5O5.C16H23N5O6.C15H21N5O2.C14H19N5O2.C13H19F3O6.C9H13F3O5/c1-14(28)33-19-22(34-15(2)29)35-18(13-32-20(30)16-9-5-3-6-10-16)23(19,24(25,26)27)36-21(31)17-11-7-4-8-12-17;1-21(2)31-17-20(33-21)30-16(13-29-18(27)14-9-5-3-6-10-14)22(17,23(24,25)26)32-19(28)15-11-7-4-8-12-15;1-18(2)28-10-11(29-18)15(27-12(10)16(24)25)23-7-20-9-13(19)21-17(22-14(9)23)26-8-5-3-4-6-8;1-18(2)27-12-10(7-24)26-16(13(12)28-18)23-8-20-11-14(19)21-17(22-15(11)23)25-9-5-3-4-6-9;17-16(18,19)15(27)8(5-25)29-13(10(15)26)24-6-21-9-11(20)22-14(23-12(9)24)28-7-3-1-2-4-7;17-12-9-13(20-15(19-12)26-8-3-1-2-4-8)21(7-18-9)14-10(24)11(25)16(5-22,6-23)27-14;1-15(2,3)13(21)18-12-10-11(17-8-16-10)19-14(20-12)22-9-6-4-5-7-9;15-12-11-13(19(8-16-11)10-6-3-7-20-10)18-14(17-12)21-9-4-1-2-5-9;1-10(2)18-5-6(20-10)7-12(17,13(14,15)16)8-9(19-7)22-11(3,4)21-8;1-7(2)16-5-6(17-7)15-4(3-13)8(5,14)9(10,11)12/h3-12,18-19,22H,13H2,1-2H3;3-12,16-17,20H,13H2,1-2H3;7-8,10-12,15-16,24-25H,3-6H2,1-2H3,(H2,19,21,22);8-10,12-13,16,24H,3-7H2,1-2H3,(H2,19,21,22);6-8,10,13,25-27H,1-5H2,(H2,20,22,23);7-8,10-11,14,22-25H,1-6H2,(H2,17,19,20);8-9H,4-7H2,1-3H3,(H2,16,17,18,19,20,21);8-10H,1-7H2,(H2,15,17,18);6-9,17H,5H2,1-4H3;4-6,13-14H,3H2,1-2H3/t18-,19+,22?,23-;16-,17+,20-,22-;10-,11+,12-,15+;10-,12-,13-,16-;8-,10+,13-,15-;10-,11+,14-;;;6?,7-,8+,9-,12-;4-,5+,6-,8-/m110111..11/s1
InChIKeyYSBXPETXMBNYBO-MMWJOUDCSA-N
MW3755.61 g/mol
LogP13.83
Rot. Bonds37

About [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate

[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (PubChem CID 162000081) has the molecular formula C166H207F15N30O53 and a molecular weight of 3755.61 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
PubChem CID162000081
Molecular FormulaC166H207F15N30O53
Molecular Weight3755.61 g/mol
Exact Mass3753.42
IUPAC Name[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@](OC(=O)c2ccccc2)(C(F)(F)F)[C@H]1OC(C)=O.CC(C)(C)C(=O)Nc1nc(OC2CCCC2)nc2nc[nH]c12.CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)C(F)(F)F)O1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)O)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.CC1(C)O[C@H]2O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]2O1.CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@](OC(=O)c3ccccc3)(C(F)(F)F)[C@H]2O1.Nc1nc(OC2CCCC2)nc2c1ncn2C1CCCO1.Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1OC(CO)(CO)[C@@H](O)[C@H]1O.Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]1O
InChIInChI=1S/C24H21F3O9.C23H21F3O7.C18H25N5O6.C18H25N5O5.C16H20F3N5O5.C16H23N5O6.C15H21N5O2.C14H19N5O2.C13H19F3O6.C9H13F3O5/c1-14(28)33-19-22(34-15(2)29)35-18(13-32-20(30)16-9-5-3-6-10-16)23(19,24(25,26)27)36-21(31)17-11-7-4-8-12-17;1-21(2)31-17-20(33-21)30-16(13-29-18(27)14-9-5-3-6-10-14)22(17,23(24,25)26)32-19(28)15-11-7-4-8-12-15;1-18(2)28-10-11(29-18)15(27-12(10)16(24)25)23-7-20-9-13(19)21-17(22-14(9)23)26-8-5-3-4-6-8;1-18(2)27-12-10(7-24)26-16(13(12)28-18)23-8-20-11-14(19)21-17(22-15(11)23)25-9-5-3-4-6-9;17-16(18,19)15(27)8(5-25)29-13(10(15)26)24-6-21-9-11(20)22-14(23-12(9)24)28-7-3-1-2-4-7;17-12-9-13(20-15(19-12)26-8-3-1-2-4-8)21(7-18-9)14-10(24)11(25)16(5-22,6-23)27-14;1-15(2,3)13(21)18-12-10-11(17-8-16-10)19-14(20-12)22-9-6-4-5-7-9;15-12-11-13(19(8-16-11)10-6-3-7-20-10)18-14(17-12)21-9-4-1-2-5-9;1-10(2)18-5-6(20-10)7-12(17,13(14,15)16)8-9(19-7)22-11(3,4)21-8;1-7(2)16-5-6(17-7)15-4(3-13)8(5,14)9(10,11)12/h3-12,18-19,22H,13H2,1-2H3;3-12,16-17,20H,13H2,1-2H3;7-8,10-12,15-16,24-25H,3-6H2,1-2H3,(H2,19,21,22);8-10,12-13,16,24H,3-7H2,1-2H3,(H2,19,21,22);6-8,10,13,25-27H,1-5H2,(H2,20,22,23);7-8,10-11,14,22-25H,1-6H2,(H2,17,19,20);8-9H,4-7H2,1-3H3,(H2,16,17,18,19,20,21);8-10H,1-7H2,(H2,15,17,18);6-9,17H,5H2,1-4H3;4-6,13-14H,3H2,1-2H3/t18-,19+,22?,23-;16-,17+,20-,22-;10-,11+,12-,15+;10-,12-,13-,16-;8-,10+,13-,15-;10-,11+,14-;;;6?,7-,8+,9-,12-;4-,5+,6-,8-/m110111..11/s1
InChIKeyYSBXPETXMBNYBO-MMWJOUDCSA-N
XLogP13.83
TPSA1101.66 Ų
H-Bond Donors20
H-Bond Acceptors81
Rotatable Bonds37
Heavy Atoms264
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003755.61
LogP ≤ 513.83
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1081

Analyze [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate with MolForge

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What is the IUPAC name of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate (CID 162000081) is [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is CC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@](OC(=O)c2ccccc2)(C(F)(F)F)[C@H]1OC(C)=O.CC(C)(C)C(=O)Nc1nc(OC2CCCC2)nc2nc[nH]c12.CC1(C)OCC([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@]2(O)C(F)(F)F)O1.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(O)O)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)nc(OC3CCCC3)nc21.CC1(C)O[C@H]2O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]2O1.CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@](OC(=O)c3ccccc3)(C(F)(F)F)[C@H]2O1.Nc1nc(OC2CCCC2)nc2c1ncn2C1CCCO1.Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1OC(CO)(CO)[C@@H](O)[C@H]1O.Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@](O)(C(F)(F)F)[C@H]1O.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
The InChIKey is YSBXPETXMBNYBO-MMWJOUDCSA-N. The full InChI is InChI=1S/C24H21F3O9.C23H21F3O7.C18H25N5O6.C18H25N5O5.C16H20F3N5O5.C16H23N5O6.C15H21N5O2.C14H19N5O2.C13H19F3O6.C9H13F3O5/c1-14(28)33-19-22(34-15(2)29)35-18(13-32-20(30)16-9-5-3-6-10-16)23(19,24(25,26)27)36-21(31)17-11-7-4-8-12-17;1-21(2)31-17-20(33-21)30-16(13-29-18(27)14-9-5-3-6-10-14)22(17,23(24,25)26)32-19(28)15-11-7-4-8-12-15;1-18(2)28-10-11(29-18)15(27-12(10)16(24)25)23-7-20-9-13(19)21-17(22-14(9)23)26-8-5-3-4-6-8;1-18(2)27-12-10(7-24)26-16(13(12)28-18)23-8-20-11-14(19)21-17(22-15(11)23)25-9-5-3-4-6-9;17-16(18,19)15(27)8(5-25)29-13(10(15)26)24-6-21-9-11(20)22-14(23-12(9)24)28-7-3-1-2-4-7;17-12-9-13(20-15(19-12)26-8-3-1-2-4-8)21(7-18-9)14-10(24)11(25)16(5-22,6-23)27-14;1-15(2,3)13(21)18-12-10-11(17-8-16-10)19-14(20-12)22-9-6-4-5-7-9;15-12-11-13(19(8-16-11)10-6-3-7-20-10)18-14(17-12)21-9-4-1-2-5-9;1-10(2)18-5-6(20-10)7-12(17,13(14,15)16)8-9(19-7)22-11(3,4)21-8;1-7(2)16-5-6(17-7)15-4(3-13)8(5,14)9(10,11)12/h3-12,18-19,22H,13H2,1-2H3;3-12,16-17,20H,13H2,1-2H3;7-8,10-12,15-16,24-25H,3-6H2,1-2H3,(H2,19,21,22);8-10,12-13,16,24H,3-7H2,1-2H3,(H2,19,21,22);6-8,10,13,25-27H,1-5H2,(H2,20,22,23);7-8,10-11,14,22-25H,1-6H2,(H2,17,19,20);8-9H,4-7H2,1-3H3,(H2,16,17,18,19,20,21);8-10H,1-7H2,(H2,15,17,18);6-9,17H,5H2,1-4H3;4-6,13-14H,3H2,1-2H3/t18-,19+,22?,23-;16-,17+,20-,22-;10-,11+,12-,15+;10-,12-,13-,16-;8-,10+,13-,15-;10-,11+,14-;;;6?,7-,8+,9-,12-;4-,5+,6-,8-/m110111..11/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate?
[(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate has a molecular weight of 3755.61 g/mol, XLogP of 13.83, 37 rotatable bonds, 20 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanediol;[(3aR,4R,6R,6aR)-4-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate;(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-(trifluoromethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol;(3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol;(2R,3S,4R,5R)-5-(6-amino-2-cyclopentyloxypurin-9-yl)-2-(hydroxymethyl)-3-(trifluoromethyl)oxolane-3,4-diol;2-cyclopentyloxy-9-(oxolan-2-yl)purin-6-amine;N-(2-cyclopentyloxy-7H-purin-6-yl)-2,2-dimethylpropanamide;[(2R,3R,4R)-4,5-diacetyloxy-3-benzoyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 162000081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).