magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

C14H28MgN4NaO16P — CID 174476771

About magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal

magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174476771) has the molecular formula C14H28MgN4NaO16P and a molecular weight of 586.66 g/mol. Its IUPAC name is magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

• Compound Name: magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
• PubChem CID: 174476771
• Molecular Formula: C14H28MgN4NaO16P
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.10
• IUPAC Name: magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal
• SMILES: NC(CC(=O)[O-])C(=O)[O-].O=CC(O)C(O)C(O)C(O)CO.O=P([O-])(O)O.[H]/N=C(\N)N(C)CC(=O)O.[Mg+2].[Na+]
• InChI: InChI=1S/C6H12O6.C4H9N3O2.C4H7NO4.Mg.Na.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-7(4(5)6)2-3(8)9;5-2(4(8)9)1-3(6)7;;;1-5(2,3)4/h1,3-6,8-12H,2H2;2H2,1H3,(H3,5,6)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);;;(H3,1,2,3,4)/q;;;+2;+1;/p-3
• InChIKey: VKCXNPOBPOQGND-UHFFFAOYSA-K
• XLogP: -13.22
• TPSA: 395.50 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	-13.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

The IUPAC name of magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal (CID 174476771) is magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal.

What is the SMILES notation for magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

The canonical SMILES for magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal is NC(CC(=O)[O-])C(=O)[O-].O=CC(O)C(O)C(O)C(O)CO.O=P([O-])(O)O.[H]/N=C(\N)N(C)CC(=O)O.[Mg+2].[Na+].

What is the InChIKey of magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

The InChIKey is VKCXNPOBPOQGND-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H12O6.C4H9N3O2.C4H7NO4.Mg.Na.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-7(4(5)6)2-3(8)9;5-2(4(8)9)1-3(6)7;;;1-5(2,3)4/h1,3-6,8-12H,2H2;2H2,1H3,(H3,5,6)(H,8,9);2H,1,5H2,(H,6,7)(H,8,9);;;(H3,1,2,3,4)/q;;;+2;+1;/p-3.

What are the key properties of magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal?

magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 586.66 g/mol, XLogP of -13.22, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;sodium;2-aminobutanedioate;2-[carbamimidoyl(methyl)amino]acetic acid;dihydrogen phosphate;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174476771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).