3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione

C42H44N8O8 — CID 10078997

About 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione

3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione (PubChem CID 10078997) has the molecular formula C42H44N8O8 and a molecular weight of 788.86 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione
• PubChem CID: 10078997
• Molecular Formula: C42H44N8O8
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.33
• IUPAC Name: 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione
• SMILES: C#CCn1c(=O)c2nc(C3C(c4cccc(OC)c4)C(c4nc5c(=O)n(CC#C)c(=O)n(CCCO)c5n4C)C3c3cccc(OC)c3)n(C)c2n(CCCO)c1=O
• InChI: InChI=1S/C42H44N8O8/c1-7-17-49-39(53)33-37(47(41(49)55)19-11-21-51)45(3)35(43-33)31-29(25-13-9-15-27(23-25)57-5)32(30(31)26-14-10-16-28(24-26)58-6)36-44-34-38(46(36)4)48(20-12-22-52)42(56)50(18-8-2)40(34)54/h1-2,9-10,13-16,23-24,29-32,51-52H,11-12,17-22H2,3-6H3
• InChIKey: KCEWJYDGSGNHEV-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 182.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione?

The IUPAC name of 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione (CID 10078997) is 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione.

What is the SMILES notation for 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione?

The canonical SMILES for 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2nc(C3C(c4cccc(OC)c4)C(c4nc5c(=O)n(CC#C)c(=O)n(CCCO)c5n4C)C3c3cccc(OC)c3)n(C)c2n(CCCO)c1=O.

What is the InChIKey of 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione?

The InChIKey is KCEWJYDGSGNHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O8/c1-7-17-49-39(53)33-37(47(41(49)55)19-11-21-51)45(3)35(43-33)31-29(25-13-9-15-27(23-25)57-5)32(30(31)26-14-10-16-28(24-26)58-6)36-44-34-38(46(36)4)48(20-12-22-52)42(56)50(18-8-2)40(34)54/h1-2,9-10,13-16,23-24,29-32,51-52H,11-12,17-22H2,3-6H3.

What are the key properties of 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione?

3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 788.86 g/mol, XLogP of 1.60, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-hydroxypropyl)-8-[3-[3-(3-hydroxypropyl)-9-methyl-2,6-dioxo-1-prop-2-ynylpurin-8-yl]-2,4-bis(3-methoxyphenyl)cyclobutyl]-9-methyl-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 10078997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).