bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C175H273Cl5F11N44O40PSi8 — CID 161005640

IUPACbis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@](C)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@](C)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CCCCCOC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(N[C@H](C(=O)OC(C)C)C(F)(F)F)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C30H40F4N7O9P.C30H53FN6O6Si2.C29H49ClFN5O6Si2.2C23H39ClFN5O4Si2.C18H27FN6O5.2C11H13ClFN5O3/c1-6-7-11-14-46-28(44)39-27-37-23(35-5)20-24(38-27)41(16-36-20)26-29(4,31)22(42)19(49-26)15-47-51(45,50-18-12-9-8-10-13-18)40-21(30(32,33)34)25(43)48-17(2)3;1-12-13-14-15-39-29(38)36-28-34-25(32-11)23-26(35-28)37(17-33-23)27-30(10,31)24-22(41-27)16-40-44(18(2)3,19(4)5)43-45(42-24,20(6)7)21(8)9;1-11-12-13-14-38-28(37)35-27-33-24(30)22-25(34-27)36(16-32-22)26-29(10,31)23-21(40-26)15-39-43(17(2)3,18(4)5)42-44(41-23,19(6)7)20(8)9;2*1-12(2)35(13(3)4)31-10-16-18(33-36(34-35,14(5)6)15(7)8)23(9,25)21(32-16)30-11-27-17-19(24)28-22(26)29-20(17)30;1-4-5-6-7-29-17(28)24-16-22-13(20-3)11-14(23-16)25(9-21-11)15-18(2,19)12(27)10(8-26)30-15;2*1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h8-10,12-13,16-17,19,21-22,26,42H,6-7,11,14-15H2,1-5H3,(H,40,45)(H2,35,37,38,39,44);17-22,24,27H,12-16H2,1-11H3,(H2,32,34,35,36,38);16-21,23,26H,11-15H2,1-10H3,(H,33,34,35,37);2*11-16,18,21H,10H2,1-9H3,(H2,26,28,29);9-10,12,15,26-27H,4-8H2,1-3H3,(H2,20,22,23,24,28);2*3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t19-,21-,22-,26-,29-,51+;22-,24-,27-,30-;21-,23-,26-,29-;2*16-,18-,21-,23-;10-,12-,15-,18-;2*4-,6-,9-,11-/m11111111/s1
InChIKeyTWLSDKVFBXOKPW-IZOFBAOISA-N
MW4275.28 g/mol
LogP33.21
Rot. Bonds59

About bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161005640) has the molecular formula C175H273Cl5F11N44O40PSi8 and a molecular weight of 4275.28 g/mol. Its IUPAC name is bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namebis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID161005640
Molecular FormulaC175H273Cl5F11N44O40PSi8
Molecular Weight4275.28 g/mol
Exact Mass4269.68
IUPAC Namebis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@](C)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@](C)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CCCCCOC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(N[C@H](C(=O)OC(C)C)C(F)(F)F)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C30H40F4N7O9P.C30H53FN6O6Si2.C29H49ClFN5O6Si2.2C23H39ClFN5O4Si2.C18H27FN6O5.2C11H13ClFN5O3/c1-6-7-11-14-46-28(44)39-27-37-23(35-5)20-24(38-27)41(16-36-20)26-29(4,31)22(42)19(49-26)15-47-51(45,50-18-12-9-8-10-13-18)40-21(30(32,33)34)25(43)48-17(2)3;1-12-13-14-15-39-29(38)36-28-34-25(32-11)23-26(35-28)37(17-33-23)27-30(10,31)24-22(41-27)16-40-44(18(2)3,19(4)5)43-45(42-24,20(6)7)21(8)9;1-11-12-13-14-38-28(37)35-27-33-24(30)22-25(34-27)36(16-32-22)26-29(10,31)23-21(40-26)15-39-43(17(2)3,18(4)5)42-44(41-23,19(6)7)20(8)9;2*1-12(2)35(13(3)4)31-10-16-18(33-36(34-35,14(5)6)15(7)8)23(9,25)21(32-16)30-11-27-17-19(24)28-22(26)29-20(17)30;1-4-5-6-7-29-17(28)24-16-22-13(20-3)11-14(23-16)25(9-21-11)15-18(2,19)12(27)10(8-26)30-15;2*1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h8-10,12-13,16-17,19,21-22,26,42H,6-7,11,14-15H2,1-5H3,(H,40,45)(H2,35,37,38,39,44);17-22,24,27H,12-16H2,1-11H3,(H2,32,34,35,36,38);16-21,23,26H,11-15H2,1-10H3,(H,33,34,35,37);2*11-16,18,21H,10H2,1-9H3,(H2,26,28,29);9-10,12,15,26-27H,4-8H2,1-3H3,(H2,20,22,23,24,28);2*3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t19-,21-,22-,26-,29-,51+;22-,24-,27-,30-;21-,23-,26-,29-;2*16-,18-,21-,23-;10-,12-,15-,18-;2*4-,6-,9-,11-/m11111111/s1
InChIKeyTWLSDKVFBXOKPW-IZOFBAOISA-N
XLogP33.21
TPSA1042.36 Ų
H-Bond Donors19
H-Bond Acceptors79
Rotatable Bonds59
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004275.28
LogP ≤ 533.21
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1079

Analyze bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161005640) is bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@](C)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cnc4c(Cl)nc(N)nc43)[C@](C)(F)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CCCCCOC(=O)Nc1nc(Cl)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]4[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@]3(C)F)c2n1.CCCCCOC(=O)Nc1nc(NC)c2ncn([C@@H]3O[C@H](CO[P@@](=O)(N[C@H](C(=O)OC(C)C)C(F)(F)F)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21.C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is TWLSDKVFBXOKPW-IZOFBAOISA-N. The full InChI is InChI=1S/C30H40F4N7O9P.C30H53FN6O6Si2.C29H49ClFN5O6Si2.2C23H39ClFN5O4Si2.C18H27FN6O5.2C11H13ClFN5O3/c1-6-7-11-14-46-28(44)39-27-37-23(35-5)20-24(38-27)41(16-36-20)26-29(4,31)22(42)19(49-26)15-47-51(45,50-18-12-9-8-10-13-18)40-21(30(32,33)34)25(43)48-17(2)3;1-12-13-14-15-39-29(38)36-28-34-25(32-11)23-26(35-28)37(17-33-23)27-30(10,31)24-22(41-27)16-40-44(18(2)3,19(4)5)43-45(42-24,20(6)7)21(8)9;1-11-12-13-14-38-28(37)35-27-33-24(30)22-25(34-27)36(16-32-22)26-29(10,31)23-21(40-26)15-39-43(17(2)3,18(4)5)42-44(41-23,19(6)7)20(8)9;2*1-12(2)35(13(3)4)31-10-16-18(33-36(34-35,14(5)6)15(7)8)23(9,25)21(32-16)30-11-27-17-19(24)28-22(26)29-20(17)30;1-4-5-6-7-29-17(28)24-16-22-13(20-3)11-14(23-16)25(9-21-11)15-18(2,19)12(27)10(8-26)30-15;2*1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h8-10,12-13,16-17,19,21-22,26,42H,6-7,11,14-15H2,1-5H3,(H,40,45)(H2,35,37,38,39,44);17-22,24,27H,12-16H2,1-11H3,(H2,32,34,35,36,38);16-21,23,26H,11-15H2,1-10H3,(H,33,34,35,37);2*11-16,18,21H,10H2,1-9H3,(H2,26,28,29);9-10,12,15,26-27H,4-8H2,1-3H3,(H2,20,22,23,24,28);2*3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)/t19-,21-,22-,26-,29-,51+;22-,24-,27-,30-;21-,23-,26-,29-;2*16-,18-,21-,23-;10-,12-,15-,18-;2*4-,6-,9-,11-/m11111111/s1.
What are the key properties of bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 4275.28 g/mol, XLogP of 33.21, 59 rotatable bonds, 19 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-amine);bis((2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol);pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]carbamate;pentyl N-[9-[(6aR,8R,9R,9aR)-9-fluoro-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(methylamino)purin-2-yl]carbamate;pentyl N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]carbamate;propan-2-yl (2R)-3,3,3-trifluoro-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(pentoxycarbonylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161005640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).