magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate

C15H26MgN6O14S3 — CID 25135317

About magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate

magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate (PubChem CID 25135317) has the molecular formula C15H26MgN6O14S3 and a molecular weight of 634.91 g/mol. Its IUPAC name is magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate.

Molecular Properties

• Compound Name: magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate
• PubChem CID: 25135317
• Molecular Formula: C15H26MgN6O14S3
• Molecular Weight: 634.91 g/mol
• Exact Mass: 634.05
• IUPAC Name: magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate
• SMILES: C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Mg+2]
• InChI: InChI=1S/C15H22N6O5S.Mg.2H2O4S.H2O/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;;2*1-5(2,3)4;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);;2*(H2,1,2,3,4);1H2/q;+2;;;/p-2/t7-,8+,10+,11+,14+,27?;;;;/m0..../s1
• InChIKey: BGJSRZJXXGMTCQ-INKMGEERSA-L
• XLogP: -6.45
• TPSA: 371.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.91
LogP ≤ 5	-6.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate?

The IUPAC name of magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate (CID 25135317) is magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate.

What is the SMILES notation for magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate?

The canonical SMILES for magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate is C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Mg+2].

What is the InChIKey of magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate?

The InChIKey is BGJSRZJXXGMTCQ-INKMGEERSA-L. The full InChI is InChI=1S/C15H22N6O5S.Mg.2H2O4S.H2O/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;;2*1-5(2,3)4;/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);;2*(H2,1,2,3,4);1H2/q;+2;;;/p-2/t7-,8+,10+,11+,14+,27?;;;;/m0..../s1.

What are the key properties of magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate?

magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate has a molecular weight of 634.91 g/mol, XLogP of -6.45, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;hydrogen sulfate;hydrate is sourced from PubChem (CID 25135317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).