7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione

C115H145ClF4N28O26 — CID 161344148

About 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione

7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione (PubChem CID 161344148) has the molecular formula C115H145ClF4N28O26 and a molecular weight of 2447.04 g/mol. Its IUPAC name is 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione
• PubChem CID: 161344148
• Molecular Formula: C115H145ClF4N28O26
• Molecular Weight: 2447.04 g/mol
• Exact Mass: 2445.05
• IUPAC Name: 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione
• SMILES: CCCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cn1.CCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cn1.COCCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.COc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cn1.Cc1ccc(Cn2c(OC(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCC(C)(F)F)n2Cc1ccccc1
• InChI: InChI=1S/C21H26F2N4O4.C20H24F2N4O6.C19H24ClN5O4.2C19H25N5O4.C17H21N5O4/c1-21(22,23)10-6-13-31-19-24-17-16(27(19)14-15-8-4-3-5-9-15)18(29)26(11-7-12-28)20(30)25(17)2;1-20(21,22)32-14-7-4-6-13(12-14)31-18-23-16-15(25(18)9-11-30-3)17(28)26(8-5-10-27)19(29)24(16)2;1-3-4-10-29-18-22-16-15(25(18)12-14-7-6-13(20)11-21-14)17(27)24(8-5-9-26)19(28)23(16)2;1-12(2)28-18-21-16-15(24(18)11-14-7-6-13(3)10-20-14)17(26)23(8-5-9-25)19(27)22(16)4;1-4-10-28-18-21-16-15(24(18)12-14-7-6-13(2)11-20-14)17(26)23(8-5-9-25)19(27)22(16)3;1-11-5-6-12(18-9-11)10-22-13-14(19-16(22)26-3)20(2)17(25)21(15(13)24)7-4-8-23/h3-5,8-9,28H,6-7,10-14H2,1-2H3;4,6-7,12,27H,5,8-11H2,1-3H3;6-7,11,26H,3-5,8-10,12H2,1-2H3;6-7,10,12,25H,5,8-9,11H2,1-4H3;6-7,11,25H,4-5,8-10,12H2,1-3H3;5-6,9,23H,4,7-8,10H2,1-3H3
• InChIKey: VNBNVVFJEGVJSS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 617.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 54
• Rotatable Bonds: 50
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.04
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione?

The IUPAC name of 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione (CID 161344148) is 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione?

The canonical SMILES for 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione is CCCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cn1.CCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cn1.COCCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.COc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cn1.Cc1ccc(Cn2c(OC(C)C)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCCC(C)(F)F)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione?

The InChIKey is VNBNVVFJEGVJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O4.C20H24F2N4O6.C19H24ClN5O4.2C19H25N5O4.C17H21N5O4/c1-21(22,23)10-6-13-31-19-24-17-16(27(19)14-15-8-4-3-5-9-15)18(29)26(11-7-12-28)20(30)25(17)2;1-20(21,22)32-14-7-4-6-13(12-14)31-18-23-16-15(25(18)9-11-30-3)17(28)26(8-5-10-27)19(29)24(16)2;1-3-4-10-29-18-22-16-15(25(18)12-14-7-6-13(20)11-21-14)17(27)24(8-5-9-26)19(28)23(16)2;1-12(2)28-18-21-16-15(24(18)11-14-7-6-13(3)10-20-14)17(26)23(8-5-9-25)19(27)22(16)4;1-4-10-28-18-21-16-15(24(18)12-14-7-6-13(2)11-20-14)17(26)23(8-5-9-25)19(27)22(16)3;1-11-5-6-12(18-9-11)10-22-13-14(19-16(22)26-3)20(2)17(25)21(15(13)24)7-4-8-23/h3-5,8-9,28H,6-7,10-14H2,1-2H3;4,6-7,12,27H,5,8-11H2,1-3H3;6-7,11,26H,3-5,8-10,12H2,1-2H3;6-7,10,12,25H,5,8-9,11H2,1-4H3;6-7,11,25H,4-5,8-10,12H2,1-3H3;5-6,9,23H,4,7-8,10H2,1-3H3.

What are the key properties of 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione?

7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione has a molecular weight of 2447.04 g/mol, XLogP of 7.08, 50 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(4,4-difluoropentoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-butoxy-7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione;1-(3-hydroxypropyl)-8-methoxy-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-propoxypurine-2,6-dione is sourced from PubChem (CID 161344148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).