tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate

C6H12Na4O18P4 — CID 57347477

About tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate

tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate (PubChem CID 57347477) has the molecular formula C6H12Na4O18P4 and a molecular weight of 588.00 g/mol. Its IUPAC name is tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate.

Molecular Properties

• Compound Name: tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
• PubChem CID: 57347477
• Molecular Formula: C6H12Na4O18P4
• Molecular Weight: 588.00 g/mol
• Exact Mass: 587.86
• IUPAC Name: tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
• SMILES: O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H]1OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C6H16O18P4.4Na/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11;;;;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;/q;4*+1/p-4/t1-,2-,3-,4+,5-,6-;;;;/m1..../s1
• InChIKey: DZJJWPAQUIBBLR-SSBPNFSFSA-J
• XLogP: -17.88
• TPSA: 318.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.00
LogP ≤ 5	-17.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?

The IUPAC name of tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate (CID 57347477) is tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate.

What is the SMILES notation for tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?

The canonical SMILES for tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate is O=P([O-])(O)O[C@H]1[C@H](OP(=O)([O-])O)[C@@H](OP(=O)([O-])O)[C@H](O)[C@@H](O)[C@H]1OP(=O)([O-])O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?

The InChIKey is DZJJWPAQUIBBLR-SSBPNFSFSA-J. The full InChI is InChI=1S/C6H16O18P4.4Na/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11;;;;/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20);;;;/q;4*+1/p-4/t1-,2-,3-,4+,5-,6-;;;;/m1..../s1.

What are the key properties of tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate?

tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate has a molecular weight of 588.00 g/mol, XLogP of -17.88, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate is sourced from PubChem (CID 57347477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).