4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid

C50H50N5O14P — CID 102317315

About 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid

4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid (PubChem CID 102317315) has the molecular formula C50H50N5O14P and a molecular weight of 975.94 g/mol. Its IUPAC name is 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
• PubChem CID: 102317315
• Molecular Formula: C50H50N5O14P
• Molecular Weight: 975.94 g/mol
• Exact Mass: 975.31
• IUPAC Name: 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(=O)CCC(=O)O)[C@H]2OP(=O)(OC)OCCN(C)c2ccc3nc4ccccc4nc3c2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C50H50N5O14P/c1-54(35-18-23-40-41(30-35)52-39-13-9-8-12-38(39)51-40)28-29-66-70(61,64-4)69-46-42(67-48(55-27-26-43(56)53-49(55)60)47(46)68-45(59)25-24-44(57)58)31-65-50(32-10-6-5-7-11-32,33-14-19-36(62-2)20-15-33)34-16-21-37(63-3)22-17-34/h5-23,26-27,30,42,46-48H,24-25,28-29,31H2,1-4H3,(H,57,58)(H,53,56,60)/t42-,46+,47-,48-,70?/m1/s1
• InChIKey: RNMSMWVRSALMOC-QZIDFOBVSA-N
• XLogP: 6.63
• TPSA: 229.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.94
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid (CID 102317315) is 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC(=O)CCC(=O)O)[C@H]2OP(=O)(OC)OCCN(C)c2ccc3nc4ccccc4nc3c2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?

The InChIKey is RNMSMWVRSALMOC-QZIDFOBVSA-N. The full InChI is InChI=1S/C50H50N5O14P/c1-54(35-18-23-40-41(30-35)52-39-13-9-8-12-38(39)51-40)28-29-66-70(61,64-4)69-46-42(67-48(55-27-26-43(56)53-49(55)60)47(46)68-45(59)25-24-44(57)58)31-65-50(32-10-6-5-7-11-32,33-14-19-36(62-2)20-15-33)34-16-21-37(63-3)22-17-34/h5-23,26-27,30,42,46-48H,24-25,28-29,31H2,1-4H3,(H,57,58)(H,53,56,60)/t42-,46+,47-,48-,70?/m1/s1.

What are the key properties of 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid?

4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid has a molecular weight of 975.94 g/mol, XLogP of 6.63, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-[methoxy-[2-[methyl(phenazin-2-yl)amino]ethoxy]phosphoryl]oxyoxolan-3-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 102317315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).