4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one

C32H31IN2O7 — CID 155802504

About 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one

4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one (PubChem CID 155802504) has the molecular formula C32H31IN2O7 and a molecular weight of 682.51 g/mol. Its IUPAC name is 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one.

Molecular Properties

• Compound Name: 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
• PubChem CID: 155802504
• Molecular Formula: C32H31IN2O7
• Molecular Weight: 682.51 g/mol
• Exact Mass: 682.12
• IUPAC Name: 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(C(C)=O)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H31IN2O7/c1-20(36)30-26(33)18-35(31(38)34-30)29-17-27(37)28(42-29)19-41-32(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18,27-29,37H,17,19H2,1-3H3/t27-,28+,29+/m0/s1
• InChIKey: ZVYHGMMXVRSCJK-ZGIBFIJWSA-N
• XLogP: 4.72
• TPSA: 109.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one?

The IUPAC name of 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one (CID 155802504) is 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one.

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

The canonical SMILES for 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(I)c(C(C)=O)nc3=O)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is ZVYHGMMXVRSCJK-ZGIBFIJWSA-N. The full InChI is InChI=1S/C32H31IN2O7/c1-20(36)30-26(33)18-35(31(38)34-30)29-17-27(37)28(42-29)19-41-32(21-7-5-4-6-8-21,22-9-13-24(39-2)14-10-22)23-11-15-25(40-3)16-12-23/h4-16,18,27-29,37H,17,19H2,1-3H3/t27-,28+,29+/m0/s1.

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

4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one has a molecular weight of 682.51 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one is sourced from PubChem (CID 155802504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).