(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol

C32H31FN4O5 — CID 134322341

About (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol

(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol (PubChem CID 134322341) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
• PubChem CID: 134322341
• Molecular Formula: C32H31FN4O5
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.23
• IUPAC Name: (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H31FN4O5/c1-20-28-30(35-18-34-20)37(19-36-28)31-27(33)29(38)26(42-31)17-41-32(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18-19,26-27,29,31,38H,17H2,1-3H3/t26-,27-,29-,31-/m1/s1
• InChIKey: ZTYMBKMVCVGYIX-WNNCOPHBSA-N
• XLogP: 4.76
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol?

The IUPAC name of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol (CID 134322341) is (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol.

What is the SMILES notation for (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol?

The canonical SMILES for (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(C)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol?

The InChIKey is ZTYMBKMVCVGYIX-WNNCOPHBSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-20-28-30(35-18-34-20)37(19-36-28)31-27(33)29(38)26(42-31)17-41-32(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18-19,26-27,29,31,38H,17H2,1-3H3/t26-,27-,29-,31-/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol?

(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol has a molecular weight of 570.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-5-(6-methylpurin-9-yl)oxolan-3-ol is sourced from PubChem (CID 134322341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).