2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone

C38H34FN5O6 — CID 118953083

About 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone

2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone (PubChem CID 118953083) has the molecular formula C38H34FN5O6 and a molecular weight of 675.72 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
• PubChem CID: 118953083
• Molecular Formula: C38H34FN5O6
• Molecular Weight: 675.72 g/mol
• Exact Mass: 675.25
• IUPAC Name: 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
• SMILES: COc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H34FN5O6/c1-47-27-17-13-25(14-18-27)38(24-11-7-4-8-12-24,26-15-19-28(48-2)20-16-26)50-34(31(45)23-9-5-3-6-10-23)33-32(46)29(39)37(49-33)44-22-43-30-35(40)41-21-42-36(30)44/h3-22,29,32-34,37,46H,1-2H3,(H2,40,41,42)/t29-,32+,33+,34?,37-/m1/s1
• InChIKey: NZDZBYGCMDINOX-SPOIHGAOSA-N
• XLogP: 5.28
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.72
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?

The IUPAC name of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone (CID 118953083) is 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone.

What is the SMILES notation for 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?

The canonical SMILES for 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone is COc1ccc(C(OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?

The InChIKey is NZDZBYGCMDINOX-SPOIHGAOSA-N. The full InChI is InChI=1S/C38H34FN5O6/c1-47-27-17-13-25(14-18-27)38(24-11-7-4-8-12-24,26-15-19-28(48-2)20-16-26)50-34(31(45)23-9-5-3-6-10-23)33-32(46)29(39)37(49-33)44-22-43-30-35(40)41-21-42-36(30)44/h3-22,29,32-34,37,46H,1-2H3,(H2,40,41,42)/t29-,32+,33+,34?,37-/m1/s1.

What are the key properties of 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone?

2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone has a molecular weight of 675.72 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone is sourced from PubChem (CID 118953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).