calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride

C6H17CaMgO10P — CID 174526141

About calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride

calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride (PubChem CID 174526141) has the molecular formula C6H17CaMgO10P and a molecular weight of 344.55 g/mol. Its IUPAC name is calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride.

Molecular Properties

• Compound Name: calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride
• PubChem CID: 174526141
• Molecular Formula: C6H17CaMgO10P
• Molecular Weight: 344.55 g/mol
• Exact Mass: 344.00
• IUPAC Name: calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride
• SMILES: O=P(O)(O)OC1(O)[C@H](O)C(O)C(O)[C@@H](O)[C@H]1O.[Ca+2].[H-].[H-].[H-].[H-].[Mg+2]
• InChI: InChI=1S/C6H13O10P.Ca.Mg.4H/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15;;;;;;/h1-5,7-12H,(H2,13,14,15);;;;;;/q;2*+2;4*-1/t1?,2-,3?,4-,5-,6?;;;;;;/m1....../s1
• InChIKey: YAVXNVGYBSJXCD-PJQWQTQESA-N
• XLogP: -4.71
• TPSA: 188.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.55
LogP ≤ 5	-4.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

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 calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride?

The IUPAC name of calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride (CID 174526141) is calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride.

What is the SMILES notation for calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride?

The canonical SMILES for calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride is O=P(O)(O)OC1(O)[C@H](O)C(O)C(O)[C@@H](O)[C@H]1O.[Ca+2].[H-].[H-].[H-].[H-].[Mg+2].

What is the InChIKey of calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride?

The InChIKey is YAVXNVGYBSJXCD-PJQWQTQESA-N. The full InChI is InChI=1S/C6H13O10P.Ca.Mg.4H/c7-1-2(8)4(10)6(12,5(11)3(1)9)16-17(13,14)15;;;;;;/h1-5,7-12H,(H2,13,14,15);;;;;;/q;2*+2;4*-1/t1?,2-,3?,4-,5-,6?;;;;;;/m1....../s1.

What are the key properties of calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride?

calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride has a molecular weight of 344.55 g/mol, XLogP of -4.71, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;magnesium;[(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] dihydrogen phosphate;hydride is sourced from PubChem (CID 174526141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).