7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen

C124H148ClF2N31O25S2 — CID 159201126

About 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen

7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen (PubChem CID 159201126) has the molecular formula C124H148ClF2N31O25S2 and a molecular weight of 2610.32 g/mol. Its IUPAC name is 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen.

Molecular Properties

• Compound Name: 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen
• PubChem CID: 159201126
• Molecular Formula: C124H148ClF2N31O25S2
• Molecular Weight: 2610.32 g/mol
• Exact Mass: 2608.04
• IUPAC Name: 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen
• SMILES: CCCCn1c(Oc2cncc(C)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CCCn1c(Oc2cncc(C)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1cncc(Nc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cncc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2nc(C)cs2)c1.Cc1csc(Cn2c(OC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(C)(F)F)c1)n2Cc1ccccc1.[H][H]
• InChI: InChI=1S/C26H28F2N4O6.C22H23ClN6O3.C20H22N6O4S.C19H25N5O4S.C19H25N5O4.C18H23N5O4.H2/c1-26(27,28)38-20-11-6-10-19(16-20)36-14-15-37-24-29-22-21(32(24)17-18-8-4-3-5-9-18)23(34)31(12-7-13-33)25(35)30(22)2;1-14-10-17(12-24-11-14)25-21-26-19-18(29(21)13-15-4-6-16(23)7-5-15)20(31)28(8-3-9-30)22(32)27(19)2;1-12-7-14(9-21-8-12)30-19-23-17-16(26(19)10-15-22-13(2)11-31-15)18(28)25(5-4-6-27)20(29)24(17)3;1-12-11-29-14(20-12)10-24-15-16(21-18(24)28-13-6-3-4-7-13)22(2)19(27)23(17(15)26)8-5-9-25;1-4-5-7-23-15-16(21-18(23)28-14-10-13(2)11-20-12-14)22(3)19(27)24(17(15)26)8-6-9-25;1-4-6-22-14-15(20-17(22)27-13-9-12(2)10-19-11-13)21(3)18(26)23(16(14)25)7-5-8-24;/h3-6,8-11,16,33H,7,12-15,17H2,1-2H3;4-7,10-12,30H,3,8-9,13H2,1-2H3,(H,25,26);7-9,11,27H,4-6,10H2,1-3H3;11,13,25H,3-10H2,1-2H3;10-12,25H,4-9H2,1-3H3;9-11,24H,4-8H2,1-3H3;1H
• InChIKey: KPHPEWHHLIJTRS-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 646.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 58
• Rotatable Bonds: 48
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.32
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	58

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-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen?

The IUPAC name of 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen (CID 159201126) is 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen.

What is the SMILES notation for 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen?

The canonical SMILES for 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen is CCCCn1c(Oc2cncc(C)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CCCn1c(Oc2cncc(C)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1cncc(Nc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cncc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2nc(C)cs2)c1.Cc1csc(Cn2c(OC3CCCC3)nc3c2c(=O)n(CCCO)c(=O)n3C)n1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(OCCOc1cccc(OC(C)(F)F)c1)n2Cc1ccccc1.[H][H].

What is the InChIKey of 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen?

The InChIKey is KPHPEWHHLIJTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O6.C22H23ClN6O3.C20H22N6O4S.C19H25N5O4S.C19H25N5O4.C18H23N5O4.H2/c1-26(27,28)38-20-11-6-10-19(16-20)36-14-15-37-24-29-22-21(32(24)17-18-8-4-3-5-9-18)23(34)31(12-7-13-33)25(35)30(22)2;1-14-10-17(12-24-11-14)25-21-26-19-18(29(21)13-15-4-6-16(23)7-5-15)20(31)28(8-3-9-30)22(32)27(19)2;1-12-7-14(9-21-8-12)30-19-23-17-16(26(19)10-15-22-13(2)11-31-15)18(28)25(5-4-6-27)20(29)24(17)3;1-12-11-29-14(20-12)10-24-15-16(21-18(24)28-13-6-3-4-7-13)22(2)19(27)23(17(15)26)8-5-9-25;1-4-5-7-23-15-16(21-18(23)28-14-10-13(2)11-20-12-14)22(3)19(27)24(17(15)26)8-6-9-25;1-4-6-22-14-15(20-17(22)27-13-9-12(2)10-19-11-13)21(3)18(26)23(16(14)25)7-5-8-24;/h3-6,8-11,16,33H,7,12-15,17H2,1-2H3;4-7,10-12,30H,3,8-9,13H2,1-2H3,(H,25,26);7-9,11,27H,4-6,10H2,1-3H3;11,13,25H,3-10H2,1-2H3;10-12,25H,4-9H2,1-3H3;9-11,24H,4-8H2,1-3H3;1H.

What are the key properties of 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen?

7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen has a molecular weight of 2610.32 g/mol, XLogP of 11.21, 48 rotatable bonds, 7 hydrogen bond donors, and 58 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-butyl-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)amino]purine-2,6-dione;8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methyl-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-[(4-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-[(5-methyl-3-pyridinyl)oxy]-7-propylpurine-2,6-dione;molecular hydrogen is sourced from PubChem (CID 159201126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).