trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

C11H14Na3O13P3 — CID 11049564

About trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate

trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (PubChem CID 11049564) has the molecular formula C11H14Na3O13P3 and a molecular weight of 516.11 g/mol. Its IUPAC name is trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• PubChem CID: 11049564
• Molecular Formula: C11H14Na3O13P3
• Molecular Weight: 516.11 g/mol
• Exact Mass: 515.93
• IUPAC Name: trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
• SMILES: O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](c2ccc(O)cc2)C[C@@H]1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C11H17O13P3.3Na/c12-8-3-1-7(2-4-8)10-5-9(13)11(22-10)6-21-26(17,18)24-27(19,20)23-25(14,15)16;;;/h1-4,9-13H,5-6H2,(H,17,18)(H,19,20)(H2,14,15,16);;;/q;3*+1/p-3/t9-,10+,11+;;;/m0.../s1
• InChIKey: JKGFMZSYDBCSNH-SUYGKRSOSA-K
• XLogP: -9.96
• TPSA: 218.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.11
LogP ≤ 5	-9.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The IUPAC name of trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate (CID 11049564) is trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate.

What is the SMILES notation for trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The canonical SMILES for trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is O=P([O-])(O)OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](c2ccc(O)cc2)C[C@@H]1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

The InChIKey is JKGFMZSYDBCSNH-SUYGKRSOSA-K. The full InChI is InChI=1S/C11H17O13P3.3Na/c12-8-3-1-7(2-4-8)10-5-9(13)11(22-10)6-21-26(17,18)24-27(19,20)23-25(14,15)16;;;/h1-4,9-13H,5-6H2,(H,17,18)(H,19,20)(H2,14,15,16);;;/q;3*+1/p-3/t9-,10+,11+;;;/m0.../s1.

What are the key properties of trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate?

trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate has a molecular weight of 516.11 g/mol, XLogP of -9.96, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[[(2R,3S,5R)-3-hydroxy-5-(4-hydroxyphenyl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate is sourced from PubChem (CID 11049564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).