9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one

C35H39FN4O8 — CID 144835512

About 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one

9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one (PubChem CID 144835512) has the molecular formula C35H39FN4O8 and a molecular weight of 662.72 g/mol. Its IUPAC name is 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one.

Molecular Properties

• Compound Name: 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one
• PubChem CID: 144835512
• Molecular Formula: C35H39FN4O8
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.28
• IUPAC Name: 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one
• SMILES: COCCOC1C(O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1N1CNc2c1nc(C)n(F)c2=O
• InChI: InChI=1S/C35H39FN4O8/c1-22-38-32-29(33(42)40(22)36)37-21-39(32)34-31(46-19-18-43-2)30(41)28(48-34)20-47-35(23-8-6-5-7-9-23,24-10-14-26(44-3)15-11-24)25-12-16-27(45-4)17-13-25/h5-17,28,30-31,34,37,41H,18-21H2,1-4H3
• InChIKey: WJAZGVQXXMBYPK-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 125.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one?

The IUPAC name of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one (CID 144835512) is 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one.

What is the SMILES notation for 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one?

The canonical SMILES for 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one is COCCOC1C(O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)OC1N1CNc2c1nc(C)n(F)c2=O.

What is the InChIKey of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one?

The InChIKey is WJAZGVQXXMBYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN4O8/c1-22-38-32-29(33(42)40(22)36)37-21-39(32)34-31(46-19-18-43-2)30(41)28(48-34)20-47-35(23-8-6-5-7-9-23,24-10-14-26(44-3)15-11-24)25-12-16-27(45-4)17-13-25/h5-17,28,30-31,34,37,41H,18-21H2,1-4H3.

What are the key properties of 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one?

9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one has a molecular weight of 662.72 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-1-fluoro-2-methyl-7,8-dihydropurin-6-one is sourced from PubChem (CID 144835512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).