[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C37H36N2O9P+ — CID 12071204

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 12071204) has the molecular formula C37H36N2O9P+ and a molecular weight of 683.67 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 12071204
• Molecular Formula: C37H36N2O9P+
• Molecular Weight: 683.67 g/mol
• Exact Mass: 683.22
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(Oc4ccccc4)nc3=O)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H35N2O9P/c1-25-23-39(36(40)38-35(25)46-31-12-8-5-9-13-31)34-22-32(48-49(41)42)33(47-34)24-45-37(26-10-6-4-7-11-26,27-14-18-29(43-2)19-15-27)28-16-20-30(44-3)21-17-28/h4-21,23,32-34H,22,24H2,1-3H3/p+1/t32-,33+,34+/m0/s1
• InChIKey: YKDMLUJFWOYUSU-LBFZIJHGSA-O
• XLogP: 6.69
• TPSA: 127.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.67
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 12071204) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(Oc4ccccc4)nc3=O)C[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is YKDMLUJFWOYUSU-LBFZIJHGSA-O. The full InChI is InChI=1S/C37H35N2O9P/c1-25-23-39(36(40)38-35(25)46-31-12-8-5-9-13-31)34-22-32(48-49(41)42)33(47-34)24-45-37(26-10-6-4-7-11-26,27-14-18-29(43-2)19-15-27)28-16-20-30(44-3)21-17-28/h4-21,23,32-34H,22,24H2,1-3H3/p+1/t32-,33+,34+/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 683.67 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxo-4-phenoxypyrimidin-1-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 12071204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).