7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione

C142H145F7N26O26 — CID 159289790

About 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione

7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione (PubChem CID 159289790) has the molecular formula C142H145F7N26O26 and a molecular weight of 2764.86 g/mol. Its IUPAC name is 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
• PubChem CID: 159289790
• Molecular Formula: C142H145F7N26O26
• Molecular Weight: 2764.86 g/mol
• Exact Mass: 2763.07
• IUPAC Name: 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
• SMILES: CC(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.CC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(C)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1F.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(F)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1)n2Cc1ccccc1
• InChI: InChI=1S/C25H24F3N5O5.C25H27F2N5O4.C24H25FN4O5.C23H23FN4O4.C23H24N4O4.C22H22N4O4/c1-24(27,28)38-18-5-3-4-17(12-18)37-22-30-20-19(33(22)14-16-7-6-15(26)13-29-16)21(34)32(23(35)31(20)2)11-10-25(36)8-9-25;1-16(33)10-12-31-23(34)21-22(30(3)24(31)35)29-20(32(21)15-18-8-4-5-11-28-18)14-17-7-6-9-19(13-17)36-25(2,26)27;1-16(25)33-18-10-6-11-19(14-18)34-23-26-21-20(29(23)15-17-8-4-3-5-9-17)22(31)28(12-7-13-30)24(32)27(21)2;1-15-9-10-17(13-18(15)24)32-22-25-20-19(28(22)14-16-7-4-3-5-8-16)21(30)27(11-6-12-29)23(31)26(20)2;1-16-8-6-11-18(14-16)31-22-24-20-19(27(22)15-17-9-4-3-5-10-17)21(29)26(12-7-13-28)23(30)25(20)2;1-24-19-18(20(28)25(22(24)29)13-8-14-27)26(15-16-9-4-2-5-10-16)21(23-19)30-17-11-6-3-7-12-17/h3-7,12-13,36H,8-11,14H2,1-2H3;4-9,11,13,16,33H,10,12,14-15H2,1-3H3;3-6,8-11,14,16,30H,7,12-13,15H2,1-2H3;3-5,7-10,13,29H,6,11-12,14H2,1-2H3;3-6,8-11,14,28H,7,12-13,15H2,1-2H3;2-7,9-12,27H,8,13-15H2,1H3
• InChIKey: KZYUTXREWMSYAQ-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 591.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 48
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2764.86
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione?

The IUPAC name of 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione (CID 159289790) is 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione is CC(F)Oc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.CC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(C)(F)F)c3)n2Cc2ccccn2)n(C)c1=O.Cc1ccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)cc1F.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccccc2)c1.Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(F)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccccc1)n2Cc1ccccc1.

What is the InChIKey of 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione?

The InChIKey is KZYUTXREWMSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5.C25H27F2N5O4.C24H25FN4O5.C23H23FN4O4.C23H24N4O4.C22H22N4O4/c1-24(27,28)38-18-5-3-4-17(12-18)37-22-30-20-19(33(22)14-16-7-6-15(26)13-29-16)21(34)32(23(35)31(20)2)11-10-25(36)8-9-25;1-16(33)10-12-31-23(34)21-22(30(3)24(31)35)29-20(32(21)15-18-8-4-5-11-28-18)14-17-7-6-9-19(13-17)36-25(2,26)27;1-16(25)33-18-10-6-11-19(14-18)34-23-26-21-20(29(23)15-17-8-4-3-5-9-17)22(31)28(12-7-13-30)24(32)27(21)2;1-15-9-10-17(13-18(15)24)32-22-25-20-19(28(22)14-16-7-4-3-5-8-16)21(30)27(11-6-12-29)23(31)26(20)2;1-16-8-6-11-18(14-16)31-22-24-20-19(27(22)15-17-9-4-3-5-10-17)21(29)26(12-7-13-28)23(30)25(20)2;1-24-19-18(20(28)25(22(24)29)13-8-14-27)26(15-16-9-4-2-5-10-16)21(23-19)30-17-11-6-3-7-12-17/h3-7,12-13,36H,8-11,14H2,1-2H3;4-9,11,13,16,33H,10,12,14-15H2,1-3H3;3-6,8-11,14,16,30H,7,12-13,15H2,1-2H3;3-5,7-10,13,29H,6,11-12,14H2,1-2H3;3-6,8-11,14,28H,7,12-13,15H2,1-2H3;2-7,9-12,27H,8,13-15H2,1H3.

What are the key properties of 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione?

7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione has a molecular weight of 2764.86 g/mol, XLogP of 15.80, 48 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[3-(1-fluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-phenoxypurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-2-pyridinyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;8-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-(3-hydroxybutyl)-3-methyl-7-(pyridin-2-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 159289790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).