[(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium

C31H32N2O7P+ — CID 155095251

About [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium

[(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium (PubChem CID 155095251) has the molecular formula C31H32N2O7P+ and a molecular weight of 575.58 g/mol. Its IUPAC name is [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
• PubChem CID: 155095251
• Molecular Formula: C31H32N2O7P+
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.19
• IUPAC Name: [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2C[C@@H](Oc3ccncn3)C[C@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C31H31N2O7P/c1-36-26-12-8-24(9-13-26)31(23-6-4-3-5-7-23,25-10-14-27(37-2)15-11-25)38-20-22-18-28(19-29(22)40-41(34)35)39-30-16-17-32-21-33-30/h3-17,21-22,28-29H,18-20H2,1-2H3/p+1/t22-,28-,29-/m1/s1
• InChIKey: COHOSKRHVLEZTM-RNOQYBQRSA-O
• XLogP: 5.69
• TPSA: 109.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium (CID 155095251) is [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2C[C@@H](Oc3ccncn3)C[C@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?

The InChIKey is COHOSKRHVLEZTM-RNOQYBQRSA-O. The full InChI is InChI=1S/C31H31N2O7P/c1-36-26-12-8-24(9-13-26)31(23-6-4-3-5-7-23,25-10-14-27(37-2)15-11-25)38-20-22-18-28(19-29(22)40-41(34)35)39-30-16-17-32-21-33-30/h3-17,21-22,28-29H,18-20H2,1-2H3/p+1/t22-,28-,29-/m1/s1.

What are the key properties of [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium?

[(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium has a molecular weight of 575.58 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-pyrimidin-4-yloxycyclopentyl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).