N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide

C39H35N5O7 — CID 154685348

About N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide

N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide (PubChem CID 154685348) has the molecular formula C39H35N5O7 and a molecular weight of 685.74 g/mol. Its IUPAC name is N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide
• PubChem CID: 154685348
• Molecular Formula: C39H35N5O7
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.25
• IUPAC Name: N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OCC2=CC(OCO)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H35N5O7/c1-47-30-17-13-28(14-18-30)39(27-11-7-4-8-12-27,29-15-19-31(48-2)20-16-29)50-22-32-21-33(49-25-45)38(51-32)44-24-42-34-35(40-23-41-36(34)44)43-37(46)26-9-5-3-6-10-26/h3-21,23-24,33,38,45H,22,25H2,1-2H3,(H,40,41,43,46)/t33?,38-/m1/s1
• InChIKey: IDXOYEKWGQBNJX-XNGJMDCKSA-N
• XLogP: 5.85
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide (CID 154685348) is N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide is COc1ccc(C(OCC2=CC(OCO)[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

The InChIKey is IDXOYEKWGQBNJX-XNGJMDCKSA-N. The full InChI is InChI=1S/C39H35N5O7/c1-47-30-17-13-28(14-18-30)39(27-11-7-4-8-12-27,29-15-19-31(48-2)20-16-29)50-22-32-21-33(49-25-45)38(51-32)44-24-42-34-35(40-23-41-36(34)44)43-37(46)26-9-5-3-6-10-26/h3-21,23-24,33,38,45H,22,25H2,1-2H3,(H,40,41,43,46)/t33?,38-/m1/s1.

What are the key properties of N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide?

N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide has a molecular weight of 685.74 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-(hydroxymethoxy)-2,3-dihydrofuran-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 154685348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).