trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate

C18H35Mg3N9O20P2 — CID 54749361

About trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate

trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate (PubChem CID 54749361) has the molecular formula C18H35Mg3N9O20P2 and a molecular weight of 832.38 g/mol. Its IUPAC name is trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate.

Molecular Properties

• Compound Name: trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
• PubChem CID: 54749361
• Molecular Formula: C18H35Mg3N9O20P2
• Molecular Weight: 832.38 g/mol
• Exact Mass: 831.10
• IUPAC Name: trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
• SMILES: O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[Mg+2].[Mg+2].[Mg+2]
• InChI: InChI=1S/C6H8O6.3C4H9N3O2.3Mg.2H3O4P/c7-1-2(8)5-3(9)4(10)6(11)12-5;3*1-7(4(5)6)2-3(8)9;;;;2*1-5(2,3)4/h2,5,7-10H,1H2;3*2H2,1H3,(H3,5,6)(H,8,9);;;;2*(H3,1,2,3,4)/q;;;;3*+2;;/p-6/t2-,5+;;;;;;;;/m0......../s1
• InChIKey: VKMXDLYJBFNMPA-ZUOYCILDSA-H
• XLogP: -11.51
• TPSA: 550.95 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.38
LogP ≤ 5	-11.51
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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 trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate?

The IUPAC name of trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate (CID 54749361) is trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate.

What is the SMILES notation for trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate?

The canonical SMILES for trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate is O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[Mg+2].[Mg+2].[Mg+2].

What is the InChIKey of trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate?

The InChIKey is VKMXDLYJBFNMPA-ZUOYCILDSA-H. The full InChI is InChI=1S/C6H8O6.3C4H9N3O2.3Mg.2H3O4P/c7-1-2(8)5-3(9)4(10)6(11)12-5;3*1-7(4(5)6)2-3(8)9;;;;2*1-5(2,3)4/h2,5,7-10H,1H2;3*2H2,1H3,(H3,5,6)(H,8,9);;;;2*(H3,1,2,3,4)/q;;;;3*+2;;/p-6/t2-,5+;;;;;;;;/m0......../s1.

What are the key properties of trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate?

trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate has a molecular weight of 832.38 g/mol, XLogP of -11.51, 8 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trimagnesium;tris(2-[carbamimidoyl(methyl)amino]acetic acid);(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate is sourced from PubChem (CID 54749361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).