N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide

C38H36IN3O8 — CID 146242415

About N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide (PubChem CID 146242415) has the molecular formula C38H36IN3O8 and a molecular weight of 789.62 g/mol. Its IUPAC name is N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 146242415
• Molecular Formula: C38H36IN3O8
• Molecular Weight: 789.62 g/mol
• Exact Mass: 789.15
• IUPAC Name: N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(NC(=O)c4ccccc4)nc3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C38H36IN3O8/c1-46-28-18-14-26(15-19-28)38(25-12-8-5-9-13-25,27-16-20-29(47-2)21-17-27)49-23-31-32(43)33(48-3)36(50-31)42-22-30(39)34(41-37(42)45)40-35(44)24-10-6-4-7-11-24/h4-22,31-33,36,43H,23H2,1-3H3,(H,40,41,44,45)/t31-,32-,33-,36-/m1/s1
• InChIKey: VVMSDVSARQUHPI-DHKUXYTCSA-N
• XLogP: 5.40
• TPSA: 130.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide (CID 146242415) is N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(NC(=O)c4ccccc4)nc3=O)[C@H](OC)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is VVMSDVSARQUHPI-DHKUXYTCSA-N. The full InChI is InChI=1S/C38H36IN3O8/c1-46-28-18-14-26(15-19-28)38(25-12-8-5-9-13-25,27-16-20-29(47-2)21-17-27)49-23-31-32(43)33(48-3)36(50-31)42-22-30(39)34(41-37(42)45)40-35(44)24-10-6-4-7-11-24/h4-22,31-33,36,43H,23H2,1-3H3,(H,40,41,44,45)/t31-,32-,33-,36-/m1/s1.

What are the key properties of N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 789.62 g/mol, XLogP of 5.40, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-5-iodo-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 146242415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).