8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)

C131H149ClF4N28O28S3 — CID 158631635

About 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)

8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione) (PubChem CID 158631635) has the molecular formula C131H149ClF4N28O28S3 and a molecular weight of 2771.45 g/mol. Its IUPAC name is 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione).

Molecular Properties

• Compound Name: 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)
• PubChem CID: 158631635
• Molecular Formula: C131H149ClF4N28O28S3
• Molecular Weight: 2771.45 g/mol
• Exact Mass: 2768.99
• IUPAC Name: 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)
• SMILES: CCOC(=O)C(C)(c1cccc(OC(C)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cn1.CCn1c(OCCOc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1
• InChI: InChI=1S/C29H31ClF2N4O6.C21H26F2N4O6.3C21H23N5O4S.C18H23N5O4/c1-5-41-26(39)28(2,19-8-6-9-21(16-19)42-29(3,31)32)25-33-23-22(36(25)17-18-10-12-20(30)13-11-18)24(38)35(14-7-15-37)27(40)34(23)4;1-4-26-16-17(25(3)20(30)27(18(16)29)9-6-10-28)24-19(26)32-12-11-31-14-7-5-8-15(13-14)33-21(2,22)23;3*1-13-6-4-7-15(10-13)30-20-23-18-17(26(20)12-16-22-11-14(2)31-16)19(28)25(8-5-9-27)21(29)24(18)3;1-4-27-17-20-15-14(23(17)11-13-7-6-12(2)10-19-13)16(25)22(8-5-9-24)18(26)21(15)3/h6,8-13,16,37H,5,7,14-15,17H2,1-4H3;5,7-8,13,28H,4,6,9-12H2,1-3H3;3*4,6-7,10-11,27H,5,8-9,12H2,1-3H3;6-7,10,24H,4-5,8-9,11H2,1-3H3
• InChIKey: HZGPPIJVEGGYJG-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 644.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 59
• Rotatable Bonds: 50
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2771.45
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	59

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)?

The IUPAC name of 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione) (CID 158631635) is 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione).

What is the SMILES notation for 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)?

The canonical SMILES for 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione) is CCOC(=O)C(C)(c1cccc(OC(C)(F)F)c1)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cn1.CCn1c(OCCOc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ncc(C)s2)c1.

What is the InChIKey of 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)?

The InChIKey is HZGPPIJVEGGYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N4O6.C21H26F2N4O6.3C21H23N5O4S.C18H23N5O4/c1-5-41-26(39)28(2,19-8-6-9-21(16-19)42-29(3,31)32)25-33-23-22(36(25)17-18-10-12-20(30)13-11-18)24(38)35(14-7-15-37)27(40)34(23)4;1-4-26-16-17(25(3)20(30)27(18(16)29)9-6-10-28)24-19(26)32-12-11-31-14-7-5-8-15(13-14)33-21(2,22)23;3*1-13-6-4-7-15(10-13)30-20-23-18-17(26(20)12-16-22-11-14(2)31-16)19(28)25(8-5-9-27)21(29)24(18)3;1-4-27-17-20-15-14(23(17)11-13-7-6-12(2)10-19-13)16(25)22(8-5-9-24)18(26)21(15)3/h6,8-13,16,37H,5,7,14-15,17H2,1-4H3;5,7-8,13,28H,4,6,9-12H2,1-3H3;3*4,6-7,10-11,27H,5,8-9,12H2,1-3H3;6-7,10,24H,4-5,8-9,11H2,1-3H3.

What are the key properties of 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione)?

8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione) has a molecular weight of 2771.45 g/mol, XLogP of 12.60, 50 rotatable bonds, 6 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;ethyl 2-[7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-2,6-dioxopurin-8-yl]-2-[3-(1,1-difluoroethoxy)phenyl]propanoate;tris(1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(5-methyl-1,3-thiazol-2-yl)methyl]purine-2,6-dione) is sourced from PubChem (CID 158631635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).