2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile

C32H31N3O7 — CID 102150200

About 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile

2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile (PubChem CID 102150200) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile
• PubChem CID: 102150200
• Molecular Formula: C32H31N3O7
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](CC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H31N3O7/c1-39-24-12-8-22(9-13-24)32(21-6-4-3-5-7-21,23-10-14-25(40-2)15-11-23)41-20-27-29(37)26(16-18-33)30(42-27)35-19-17-28(36)34-31(35)38/h3-15,17,19,26-27,29-30,37H,16,20H2,1-2H3,(H,34,36,38)/t26-,27-,29+,30-/m1/s1
• InChIKey: FPBIZGKUXVFZGZ-SHHHLKPLSA-N
• XLogP: 3.35
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
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 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile?

The IUPAC name of 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile (CID 102150200) is 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile.

What is the SMILES notation for 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile?

The canonical SMILES for 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](CC#N)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile?

The InChIKey is FPBIZGKUXVFZGZ-SHHHLKPLSA-N. The full InChI is InChI=1S/C32H31N3O7/c1-39-24-12-8-22(9-13-24)32(21-6-4-3-5-7-21,23-10-14-25(40-2)15-11-23)41-20-27-29(37)26(16-18-33)30(42-27)35-19-17-28(36)34-31(35)38/h3-15,17,19,26-27,29-30,37H,16,20H2,1-2H3,(H,34,36,38)/t26-,27-,29+,30-/m1/s1.

What are the key properties of 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile?

2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile has a molecular weight of 569.61 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile is sourced from PubChem (CID 102150200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).