[(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C39H48N3O12P — CID 158479978

About [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 158479978) has the molecular formula C39H48N3O12P and a molecular weight of 781.80 g/mol. Its IUPAC name is [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158479978
• Molecular Formula: C39H48N3O12P
• Molecular Weight: 781.80 g/mol
• Exact Mass: 781.30
• IUPAC Name: [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CNC1C(OP(=O)(OC)OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](COC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C39H48N3O12P/c1-38(2,3)36(44)50-25-31-34(33(40-4)35(53-31)42-22-21-32(43)41-37(42)45)54-55(46,49-7)52-24-23-51-39(26-11-9-8-10-12-26,27-13-17-29(47-5)18-14-27)28-15-19-30(48-6)20-16-28/h8-22,31,33-35,40H,23-25H2,1-7H3,(H,41,43,45)/t31-,33?,34?,35-,55?/m1/s1
• InChIKey: GLZUVDHLKPGLMD-IMHDDDESSA-N
• XLogP: 4.79
• TPSA: 174.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.80
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 158479978) is [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate is CNC1C(OP(=O)(OC)OCCOC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H](COC(=O)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GLZUVDHLKPGLMD-IMHDDDESSA-N. The full InChI is InChI=1S/C39H48N3O12P/c1-38(2,3)36(44)50-25-31-34(33(40-4)35(53-31)42-22-21-32(43)41-37(42)45)54-55(46,49-7)52-24-23-51-39(26-11-9-8-10-12-26,27-13-17-29(47-5)18-14-27)28-15-19-30(48-6)20-16-28/h8-22,31,33-35,40H,23-25H2,1-7H3,(H,41,43,45)/t31-,33?,34?,35-,55?/m1/s1.

What are the key properties of [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 781.80 g/mol, XLogP of 4.79, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-3-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy-methoxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-(methylamino)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158479978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).