6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate

C185H187Cl3F16N30O26S — CID 158008626

IUPAC6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate
SMILESCC[C@@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C(F)(F)[C@@H]1C.CC[C@H]1OC(=O)C(F)(F)[C@@H]1C.CC[C@H]1OC(OS(C)(=O)=O)C(F)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)C(F)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C(F)(F)[C@@H]1C.COc1ccc(C(Nc2nc(Cl)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c3n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33F2N5O4.C32H30ClF2N5O2.C32H31F2N5O5.C31H29F2N5O4.C30H26ClF2N5O4.C12H14ClF2N5O.C8H14F2O4S.C7H10F2O2/c1-4-31(19-41)21(2)33(34,35)29(44-31)40-20-36-26-27(40)37-30(38-28(26)42)39-32(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(43-3)18-16-24;1-4-25-20(2)32(34,35)29(42-25)40-19-36-26-27(33)37-30(38-28(26)40)39-31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(41-3)18-16-23;1-20-30(17-40,18-41)44-28(32(20,33)34)39-19-35-25-26(39)36-29(37-27(25)42)38-31(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(43-2)16-14-23;1-19-24(17-39)42-28(31(19,32)33)38-18-34-25-26(38)35-29(36-27(25)40)37-30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(41-2)16-14-22;1-41-21-14-12-20(13-15-21)29(18-8-4-2-5-9-18,19-10-6-3-7-11-19)37-28-35-25(31)23-26(36-28)38(17-34-23)27-30(32,33)24(40)22(16-39)42-27;1-3-6-5(2)12(14,15)10(21-6)20-4-17-7-8(13)18-11(16)19-9(7)20;1-4-6-5(2)8(9,10)7(13-6)14-15(3,11)12;1-3-5-4(2)7(8,9)6(10)11-5/h5-18,20-21,29,41H,4,19H2,1-3H3,(H2,37,38,39,42);5-20,25,29H,4H2,1-3H3,(H,37,38,39);3-16,19-20,28,40-41H,17-18H2,1-2H3,(H2,36,37,38,42);3-16,18-19,24,28,39H,17H2,1-2H3,(H2,35,36,37,40);2-15,17,22,24,27,39-40H,16H2,1H3,(H,35,36,37);4-6,10H,3H2,1-2H3,(H2,16,18,19);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3/t21-,29-,31+;20-,25-,29-;20-,28-;19-,24-,28-;22-,24-,27-;5-,6-,10-;5-,6-,7?;4-,5-/m11111111/s1
InChIKeyFEPNRLOUDZYSAX-RMXJZZLCSA-N
MW3689.11 g/mol
LogP32.07
Rot. Bonds48

About 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate

6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate (PubChem CID 158008626) has the molecular formula C185H187Cl3F16N30O26S and a molecular weight of 3689.11 g/mol. Its IUPAC name is 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate.

Molecular Properties

Compound Name6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate
PubChem CID158008626
Molecular FormulaC185H187Cl3F16N30O26S
Molecular Weight3689.11 g/mol
Exact Mass3685.28
IUPAC Name6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate
SMILESCC[C@@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C(F)(F)[C@@H]1C.CC[C@H]1OC(=O)C(F)(F)[C@@H]1C.CC[C@H]1OC(OS(C)(=O)=O)C(F)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)C(F)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C(F)(F)[C@@H]1C.COc1ccc(C(Nc2nc(Cl)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c3n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33F2N5O4.C32H30ClF2N5O2.C32H31F2N5O5.C31H29F2N5O4.C30H26ClF2N5O4.C12H14ClF2N5O.C8H14F2O4S.C7H10F2O2/c1-4-31(19-41)21(2)33(34,35)29(44-31)40-20-36-26-27(40)37-30(38-28(26)42)39-32(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(43-3)18-16-24;1-4-25-20(2)32(34,35)29(42-25)40-19-36-26-27(33)37-30(38-28(26)40)39-31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(41-3)18-16-23;1-20-30(17-40,18-41)44-28(32(20,33)34)39-19-35-25-26(39)36-29(37-27(25)42)38-31(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(43-2)16-14-23;1-19-24(17-39)42-28(31(19,32)33)38-18-34-25-26(38)35-29(36-27(25)40)37-30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(41-2)16-14-22;1-41-21-14-12-20(13-15-21)29(18-8-4-2-5-9-18,19-10-6-3-7-11-19)37-28-35-25(31)23-26(36-28)38(17-34-23)27-30(32,33)24(40)22(16-39)42-27;1-3-6-5(2)12(14,15)10(21-6)20-4-17-7-8(13)18-11(16)19-9(7)20;1-4-6-5(2)8(9,10)7(13-6)14-15(3,11)12;1-3-5-4(2)7(8,9)6(10)11-5/h5-18,20-21,29,41H,4,19H2,1-3H3,(H2,37,38,39,42);5-20,25,29H,4H2,1-3H3,(H,37,38,39);3-16,19-20,28,40-41H,17-18H2,1-2H3,(H2,36,37,38,42);3-16,18-19,24,28,39H,17H2,1-2H3,(H2,35,36,37,40);2-15,17,22,24,27,39-40H,16H2,1H3,(H,35,36,37);4-6,10H,3H2,1-2H3,(H2,16,18,19);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3/t21-,29-,31+;20-,25-,29-;20-,28-;19-,24-,28-;22-,24-,27-;5-,6-,10-;5-,6-,7?;4-,5-/m11111111/s1
InChIKeyFEPNRLOUDZYSAX-RMXJZZLCSA-N
XLogP32.07
TPSA709.49 Ų
H-Bond Donors15
H-Bond Acceptors53
Rotatable Bonds48
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003689.11
LogP ≤ 532.07
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1053

Analyze 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate?
The IUPAC name of 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate (CID 158008626) is 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate.
What is the SMILES notation for 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate?
The canonical SMILES for 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate is CC[C@@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C(F)(F)[C@@H]1C.CC[C@H]1OC(=O)C(F)(F)[C@@H]1C.CC[C@H]1OC(OS(C)(=O)=O)C(F)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(N)nc32)C(F)(F)[C@@H]1C.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(NC(c4ccccc4)(c4ccccc4)c4ccc(OC)cc4)nc32)C(F)(F)[C@@H]1C.COc1ccc(C(Nc2nc(Cl)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)C4(F)F)c3n2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3OC(CO)(CO)[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.COc1ccc(C(Nc2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](C)C3(F)F)c(=O)[nH]2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate?
The InChIKey is FEPNRLOUDZYSAX-RMXJZZLCSA-N. The full InChI is InChI=1S/C33H33F2N5O4.C32H30ClF2N5O2.C32H31F2N5O5.C31H29F2N5O4.C30H26ClF2N5O4.C12H14ClF2N5O.C8H14F2O4S.C7H10F2O2/c1-4-31(19-41)21(2)33(34,35)29(44-31)40-20-36-26-27(40)37-30(38-28(26)42)39-32(22-11-7-5-8-12-22,23-13-9-6-10-14-23)24-15-17-25(43-3)18-16-24;1-4-25-20(2)32(34,35)29(42-25)40-19-36-26-27(33)37-30(38-28(26)40)39-31(21-11-7-5-8-12-21,22-13-9-6-10-14-22)23-15-17-24(41-3)18-16-23;1-20-30(17-40,18-41)44-28(32(20,33)34)39-19-35-25-26(39)36-29(37-27(25)42)38-31(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(43-2)16-14-23;1-19-24(17-39)42-28(31(19,32)33)38-18-34-25-26(38)35-29(36-27(25)40)37-30(20-9-5-3-6-10-20,21-11-7-4-8-12-21)22-13-15-23(41-2)16-14-22;1-41-21-14-12-20(13-15-21)29(18-8-4-2-5-9-18,19-10-6-3-7-11-19)37-28-35-25(31)23-26(36-28)38(17-34-23)27-30(32,33)24(40)22(16-39)42-27;1-3-6-5(2)12(14,15)10(21-6)20-4-17-7-8(13)18-11(16)19-9(7)20;1-4-6-5(2)8(9,10)7(13-6)14-15(3,11)12;1-3-5-4(2)7(8,9)6(10)11-5/h5-18,20-21,29,41H,4,19H2,1-3H3,(H2,37,38,39,42);5-20,25,29H,4H2,1-3H3,(H,37,38,39);3-16,19-20,28,40-41H,17-18H2,1-2H3,(H2,36,37,38,42);3-16,18-19,24,28,39H,17H2,1-2H3,(H2,35,36,37,40);2-15,17,22,24,27,39-40H,16H2,1H3,(H,35,36,37);4-6,10H,3H2,1-2H3,(H2,16,18,19);5-7H,4H2,1-3H3;4-5H,3H2,1-2H3/t21-,29-,31+;20-,25-,29-;20-,28-;19-,24-,28-;22-,24-,27-;5-,6-,10-;5-,6-,7?;4-,5-/m11111111/s1.
What are the key properties of 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate?
6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate has a molecular weight of 3689.11 g/mol, XLogP of 32.07, 48 rotatable bonds, 15 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-2-amine;6-chloro-9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]purin-2-amine;(2R,3R,5R)-5-[6-chloro-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4R)-3,3-difluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5S)-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;9-[(2R,4R,5R)-5-ethyl-3,3-difluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one;(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-one;[(4R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl] methanesulfonate is sourced from PubChem (CID 158008626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).