[(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate

C159H216Cl3F3N36O24 — CID 160795937

About [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate

[(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate (PubChem CID 160795937) has the molecular formula C159H216Cl3F3N36O24 and a molecular weight of 3179.06 g/mol. Its IUPAC name is [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate
• PubChem CID: 160795937
• Molecular Formula: C159H216Cl3F3N36O24
• Molecular Weight: 3179.06 g/mol
• Exact Mass: 3175.58
• IUPAC Name: [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate
• SMILES: CC(=O)OC1C[C@H](n2cnc3c(NCCCCCCN)nc(OCc4ccccc4)nc32)O[C@@H]1CO.CC(=O)OC1C[C@H](n2cnc3c(NCCCCCCNC(=O)C(F)(F)F)nc(OCc4ccccc4)nc32)O[C@@H]1CO.CCCCCCCNc1nc(Cl)nc2c1ncn2[C@H]1CC(C)[C@@H](CC)O1.CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2[C@H]1CC(O)[C@@H](CC)O1.CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1.CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2[C@H]1CC(OC(C)=O)[C@@H](CC)O1.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)CC1C
• InChI: InChI=1S/C27H33F3N6O6.C27H37N5O4.C25H34N6O5.C25H35N5O3.C24H33N5O4.C19H30ClN5O.C12H14Cl2N4O/c1-17(38)41-19-13-21(42-20(19)14-37)36-16-33-22-23(31-11-7-2-3-8-12-32-25(39)27(28,29)30)34-26(35-24(22)36)40-15-18-9-5-4-6-10-18;1-4-6-7-8-12-15-28-25-24-26(31-27(30-25)34-17-20-13-10-9-11-14-20)32(18-29-24)23-16-22(35-19(3)33)21(5-2)36-23;1-17(33)35-19-13-21(36-20(19)14-32)31-16-28-22-23(27-12-8-3-2-7-11-26)29-25(30-24(22)31)34-15-18-9-5-4-6-10-18;1-3-5-6-7-11-14-26-23-22-24(29-25(28-23)32-16-18-12-9-8-10-13-18)30(17-27-22)21-15-19(31)20(4-2)33-21;1-2-3-4-5-9-12-25-22-21-23(28-24(27-22)32-15-17-10-7-6-8-11-17)29(16-26-21)20-13-18(31)19(14-30)33-20;1-4-6-7-8-9-10-21-17-16-18(24-19(20)23-17)25(12-22-16)15-11-13(3)14(5-2)26-15;1-3-7-6(2)4-8(19-7)18-5-15-9-10(13)16-12(14)17-11(9)18/h4-6,9-10,16,19-21,37H,2-3,7-8,11-15H2,1H3,(H,32,39)(H,31,34,35);9-11,13-14,18,21-23H,4-8,12,15-17H2,1-3H3,(H,28,30,31);4-6,9-10,16,19-21,32H,2-3,7-8,11-15,26H2,1H3,(H,27,29,30);8-10,12-13,17,19-21,31H,3-7,11,14-16H2,1-2H3,(H,26,28,29);6-8,10-11,16,18-20,30-31H,2-5,9,12-15H2,1H3,(H,25,27,28);12-15H,4-11H2,1-3H3,(H,21,23,24);5-8H,3-4H2,1-2H3/t19?,20-,21-;21-,22?,23-;2*19?,20-,21-;18?,19-,20-;13?,14-,15-;6?,7-,8-/m1111111/s1
• InChIKey: SCLFRONFBDJSGC-GDBUIHRRSA-N
• XLogP: 28.17
• TPSA: 723.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 59
• Rotatable Bonds: 75
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3179.06
LogP ≤ 5	28.17
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate?

The IUPAC name of [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate (CID 160795937) is [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate?

The canonical SMILES for [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate is CC(=O)OC1C[C@H](n2cnc3c(NCCCCCCN)nc(OCc4ccccc4)nc32)O[C@@H]1CO.CC(=O)OC1C[C@H](n2cnc3c(NCCCCCCNC(=O)C(F)(F)F)nc(OCc4ccccc4)nc32)O[C@@H]1CO.CCCCCCCNc1nc(Cl)nc2c1ncn2[C@H]1CC(C)[C@@H](CC)O1.CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2[C@H]1CC(O)[C@@H](CC)O1.CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2[C@H]1CC(O)[C@@H](CO)O1.CCCCCCCNc1nc(OCc2ccccc2)nc2c1ncn2[C@H]1CC(OC(C)=O)[C@@H](CC)O1.CC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)CC1C.

What is the InChIKey of [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate?

The InChIKey is SCLFRONFBDJSGC-GDBUIHRRSA-N. The full InChI is InChI=1S/C27H33F3N6O6.C27H37N5O4.C25H34N6O5.C25H35N5O3.C24H33N5O4.C19H30ClN5O.C12H14Cl2N4O/c1-17(38)41-19-13-21(42-20(19)14-37)36-16-33-22-23(31-11-7-2-3-8-12-32-25(39)27(28,29)30)34-26(35-24(22)36)40-15-18-9-5-4-6-10-18;1-4-6-7-8-12-15-28-25-24-26(31-27(30-25)34-17-20-13-10-9-11-14-20)32(18-29-24)23-16-22(35-19(3)33)21(5-2)36-23;1-17(33)35-19-13-21(36-20(19)14-32)31-16-28-22-23(27-12-8-3-2-7-11-26)29-25(30-24(22)31)34-15-18-9-5-4-6-10-18;1-3-5-6-7-11-14-26-23-22-24(29-25(28-23)32-16-18-12-9-8-10-13-18)30(17-27-22)21-15-19(31)20(4-2)33-21;1-2-3-4-5-9-12-25-22-21-23(28-24(27-22)32-15-17-10-7-6-8-11-17)29(16-26-21)20-13-18(31)19(14-30)33-20;1-4-6-7-8-9-10-21-17-16-18(24-19(20)23-17)25(12-22-16)15-11-13(3)14(5-2)26-15;1-3-7-6(2)4-8(19-7)18-5-15-9-10(13)16-12(14)17-11(9)18/h4-6,9-10,16,19-21,37H,2-3,7-8,11-15H2,1H3,(H,32,39)(H,31,34,35);9-11,13-14,18,21-23H,4-8,12,15-17H2,1-3H3,(H,28,30,31);4-6,9-10,16,19-21,32H,2-3,7-8,11-15,26H2,1H3,(H,27,29,30);8-10,12-13,17,19-21,31H,3-7,11,14-16H2,1-2H3,(H,26,28,29);6-8,10-11,16,18-20,30-31H,2-5,9,12-15H2,1H3,(H,25,27,28);12-15H,4-11H2,1-3H3,(H,21,23,24);5-8H,3-4H2,1-2H3/t19?,20-,21-;21-,22?,23-;2*19?,20-,21-;18?,19-,20-;13?,14-,15-;6?,7-,8-/m1111111/s1.

What are the key properties of [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate?

[(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate has a molecular weight of 3179.06 g/mol, XLogP of 28.17, 75 rotatable bonds, 13 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[6-(6-aminohexylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate;2-chloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-N-heptylpurin-6-amine;2,6-dichloro-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]purine;(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol;[(2R,5R)-2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-yl] acetate;(2R,5R)-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;[(2R,5R)-2-(hydroxymethyl)-5-[2-phenylmethoxy-6-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 160795937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).