N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide

C39H37FN5O7P — CID 10628795

About N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide (PubChem CID 10628795) has the molecular formula C39H37FN5O7P and a molecular weight of 737.73 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 10628795
• Molecular Formula: C39H37FN5O7P
• Molecular Weight: 737.73 g/mol
• Exact Mass: 737.24
• IUPAC Name: N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(C)(=O)F)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H37FN5O7P/c1-48-30-18-14-28(15-19-30)39(27-12-8-5-9-13-27,29-16-20-31(49-2)21-17-29)50-23-33-32(52-53(3,40)47)22-34(51-33)45-25-43-35-36(41-24-42-37(35)45)44-38(46)26-10-6-4-7-11-26/h4-21,24-25,32-34H,22-23H2,1-3H3,(H,41,42,44,46)/t32-,33+,34+,53?/m0/s1
• InChIKey: CDSBPMWOKLLQTM-SHQZTPLTSA-N
• XLogP: 7.57
• TPSA: 135.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.73
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide (CID 10628795) is N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2OP(C)(=O)F)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is CDSBPMWOKLLQTM-SHQZTPLTSA-N. The full InChI is InChI=1S/C39H37FN5O7P/c1-48-30-18-14-28(15-19-30)39(27-12-8-5-9-13-27,29-16-20-31(49-2)21-17-29)50-23-33-32(52-53(3,40)47)22-34(51-33)45-25-43-35-36(41-24-42-37(35)45)44-38(46)26-10-6-4-7-11-26/h4-21,24-25,32-34H,22-23H2,1-3H3,(H,41,42,44,46)/t32-,33+,34+,53?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide?

N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 737.73 g/mol, XLogP of 7.57, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10628795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).