[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium

C40H50N4O8P+ — CID 68583319

About [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium (PubChem CID 68583319) has the molecular formula C40H50N4O8P+ and a molecular weight of 745.83 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
• PubChem CID: 68583319
• Molecular Formula: C40H50N4O8P+
• Molecular Weight: 745.83 g/mol
• Exact Mass: 745.34
• IUPAC Name: [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H49N4O8P/c1-27(2)44(28(3)4)53(47,23-11-22-41)52-35-24-37(43-25-29(5)38(45)42-39(43)46)51-36(35)26-50-40(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)21-17-32/h8-10,12-21,25,27-28,35-37,47H,11,23-24,26H2,1-7H3/p+1/t35-,36+,37+,53?/m0/s1
• InChIKey: IYAXKAJJJJBRIR-CEXSRUIHSA-O
• XLogP: 6.33
• TPSA: 148.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The IUPAC name of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium (CID 68583319) is [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium.

What is the SMILES notation for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The canonical SMILES for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O[P+](O)(CCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

The InChIKey is IYAXKAJJJJBRIR-CEXSRUIHSA-O. The full InChI is InChI=1S/C40H49N4O8P/c1-27(2)44(28(3)4)53(47,23-11-22-41)52-35-24-37(43-25-29(5)38(45)42-39(43)46)51-36(35)26-50-40(30-12-9-8-10-13-30,31-14-18-33(48-6)19-15-31)32-16-20-34(49-7)21-17-32/h8-10,12-21,25,27-28,35-37,47H,11,23-24,26H2,1-7H3/p+1/t35-,36+,37+,53?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium?

[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium has a molecular weight of 745.83 g/mol, XLogP of 6.33, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethyl)-[di(propan-2-yl)amino]-hydroxyphosphanium is sourced from PubChem (CID 68583319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).