copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate

C6H7CuO24P6-10 — CID 154586091

About copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate

copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate (PubChem CID 154586091) has the molecular formula C6H7CuO24P6-10 and a molecular weight of 712.49 g/mol. Its IUPAC name is copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate.

Molecular Properties

• Compound Name: copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
• PubChem CID: 154586091
• Molecular Formula: C6H7CuO24P6-10
• Molecular Weight: 712.49 g/mol
• Exact Mass: 711.71
• IUPAC Name: copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate
• SMILES: O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].[Cu+]
• InChI: InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+1/p-11/t1-,2-,3?,4?,5-,6+;/m1./s1
• InChIKey: IXNLRUZLWWZAKR-NFJZTGFVSA-C
• XLogP: -10.09
• TPSA: 431.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.49
LogP ≤ 5	-10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?

The IUPAC name of copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate (CID 154586091) is copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate.

What is the SMILES notation for copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?

The canonical SMILES for copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate is O=P([O-])([O-])OC1[C@@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])C(OP(=O)([O-])O)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-].[Cu+].

What is the InChIKey of copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?

The InChIKey is IXNLRUZLWWZAKR-NFJZTGFVSA-C. The full InChI is InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+1/p-11/t1-,2-,3?,4?,5-,6+;/m1./s1.

What are the key properties of copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate?

copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate has a molecular weight of 712.49 g/mol, XLogP of -10.09, 12 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);[(1S,2R,4R,5R)-3-[hydroxy(oxido)phosphoryl]oxy-2,4,5,6-tetraphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 154586091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).