9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione

C31H30N4O7 — CID 163296309

About 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione

9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (PubChem CID 163296309) has the molecular formula C31H30N4O7 and a molecular weight of 570.60 g/mol. Its IUPAC name is 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

Molecular Properties

• Compound Name: 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
• PubChem CID: 163296309
• Molecular Formula: C31H30N4O7
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]c4c(=O)[nH]cnc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H30N4O7/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-17-25-24(36)16-26(42-25)35-28-27(34-30(35)38)29(37)33-18-32-28/h3-15,18,24-26,36H,16-17H2,1-2H3,(H,34,38)(H,32,33,37)/t24-,25-,26-/m1/s1
• InChIKey: RBFYDBSYAPBZNW-TWJOJJKGSA-N
• XLogP: 3.09
• TPSA: 140.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
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 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The IUPAC name of 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione (CID 163296309) is 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione.

What is the SMILES notation for 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The canonical SMILES for 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3c(=O)[nH]c4c(=O)[nH]cnc43)C[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

The InChIKey is RBFYDBSYAPBZNW-TWJOJJKGSA-N. The full InChI is InChI=1S/C31H30N4O7/c1-39-22-12-8-20(9-13-22)31(19-6-4-3-5-7-19,21-10-14-23(40-2)15-11-21)41-17-25-24(36)16-26(42-25)35-28-27(34-30(35)38)29(37)33-18-32-28/h3-15,18,24-26,36H,16-17H2,1-2H3,(H,34,38)(H,32,33,37)/t24-,25-,26-/m1/s1.

What are the key properties of 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione?

9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione has a molecular weight of 570.60 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 163296309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).