tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol

C56H98N2Na4O27P6 — CID 161128222

About tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol

tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 161128222) has the molecular formula C56H98N2Na4O27P6 and a molecular weight of 1509.19 g/mol. Its IUPAC name is tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 161128222
• Molecular Formula: C56H98N2Na4O27P6
• Molecular Weight: 1509.19 g/mol
• Exact Mass: 1508.44
• IUPAC Name: tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: CN(Cc1cc(CCP(=O)([O-])[O-])cc(CCP(=O)([O-])[O-])c1)C(CO)(CO)CO.COP(=O)(CCc1cc(CCC(CO)(CO)CO)cc(CCP(=O)(OC)OC)c1)OC.COP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(CN(C)C(CO)(CO)CO)c1)OC.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H37NO9P2.C20H36O9P2.C16H29NO9P2.4Na/c1-21(20(14-22,15-23)16-24)13-19-11-17(6-8-31(25,27-2)28-3)10-18(12-19)7-9-32(26,29-4)30-5;1-26-30(24,27-2)9-6-18-11-17(5-8-20(14-21,15-22)16-23)12-19(13-18)7-10-31(25,28-3)29-4;1-17(16(10-18,11-19)12-20)9-15-7-13(2-4-27(21,22)23)6-14(8-15)3-5-28(24,25)26;;;;/h10-12,22-24H,6-9,13-16H2,1-5H3;11-13,21-23H,5-10,14-16H2,1-4H3;6-8,18-20H,2-5,9-12H2,1H3,(H2,21,22,23)(H2,24,25,26);;;;/q;;;4*+1/p-4
• InChIKey: ULVJVQMMRZGXEV-UHFFFAOYSA-J
• XLogP: -10.71
• TPSA: 457.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 44
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.19
LogP ≤ 5	-10.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 161128222) is tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol is CN(Cc1cc(CCP(=O)([O-])[O-])cc(CCP(=O)([O-])[O-])c1)C(CO)(CO)CO.COP(=O)(CCc1cc(CCC(CO)(CO)CO)cc(CCP(=O)(OC)OC)c1)OC.COP(=O)(CCc1cc(CCP(=O)(OC)OC)cc(CN(C)C(CO)(CO)CO)c1)OC.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is ULVJVQMMRZGXEV-UHFFFAOYSA-J. The full InChI is InChI=1S/C20H37NO9P2.C20H36O9P2.C16H29NO9P2.4Na/c1-21(20(14-22,15-23)16-24)13-19-11-17(6-8-31(25,27-2)28-3)10-18(12-19)7-9-32(26,29-4)30-5;1-26-30(24,27-2)9-6-18-11-17(5-8-20(14-21,15-22)16-23)12-19(13-18)7-10-31(25,28-3)29-4;1-17(16(10-18,11-19)12-20)9-15-7-13(2-4-27(21,22)23)6-14(8-15)3-5-28(24,25)26;;;;/h10-12,22-24H,6-9,13-16H2,1-5H3;11-13,21-23H,5-10,14-16H2,1-4H3;6-8,18-20H,2-5,9-12H2,1H3,(H2,21,22,23)(H2,24,25,26);;;;/q;;;4*+1/p-4.

What are the key properties of tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol?

tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 1509.19 g/mol, XLogP of -10.71, 44 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[2-[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]ethyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-dimethoxyphosphorylethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol;2-[[3,5-bis(2-phosphonatoethyl)phenyl]methyl-methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 161128222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).