tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate

C23H22Na4O17P2 — CID 46241726

About tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate

tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate (PubChem CID 46241726) has the molecular formula C23H22Na4O17P2 and a molecular weight of 724.32 g/mol. Its IUPAC name is tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate.

Molecular Properties

• Compound Name: tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate
• PubChem CID: 46241726
• Molecular Formula: C23H22Na4O17P2
• Molecular Weight: 724.32 g/mol
• Exact Mass: 723.99
• IUPAC Name: tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate
• SMILES: O=c1c(-c2ccc(OCOP(=O)([O-])[O-])cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCOP(=O)([O-])[O-])ccc12.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H26O17P2.4Na/c24-7-16-19(26)20(27)21(28)23(40-16)17-15(37-10-39-42(32,33)34)6-5-13-18(25)14(8-35-22(13)17)11-1-3-12(4-2-11)36-9-38-41(29,30)31;;;;/h1-6,8,16,19-21,23-24,26-28H,7,9-10H2,(H2,29,30,31)(H2,32,33,34);;;;/q;4*+1/p-4/t16-,19-,20+,21-,23+;;;;/m1..../s1
• InChIKey: PEFOXUZMHWCQPU-FRDPJNDRSA-J
• XLogP: -14.65
• TPSA: 283.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.32
LogP ≤ 5	-14.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate?

The IUPAC name of tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate (CID 46241726) is tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate.

What is the SMILES notation for tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate?

The canonical SMILES for tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate is O=c1c(-c2ccc(OCOP(=O)([O-])[O-])cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OCOP(=O)([O-])[O-])ccc12.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate?

The InChIKey is PEFOXUZMHWCQPU-FRDPJNDRSA-J. The full InChI is InChI=1S/C23H26O17P2.4Na/c24-7-16-19(26)20(27)21(28)23(40-16)17-15(37-10-39-42(32,33)34)6-5-13-18(25)14(8-35-22(13)17)11-1-3-12(4-2-11)36-9-38-41(29,30)31;;;;/h1-6,8,16,19-21,23-24,26-28H,7,9-10H2,(H2,29,30,31)(H2,32,33,34);;;;/q;4*+1/p-4/t16-,19-,20+,21-,23+;;;;/m1..../s1.

What are the key properties of tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate?

tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate has a molecular weight of 724.32 g/mol, XLogP of -14.65, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[4-oxo-3-[4-(phosphonatooxymethoxy)phenyl]-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxymethyl phosphate is sourced from PubChem (CID 46241726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).