magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate

C10H14MgN5O12P3S — CID 102094281

About magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate

magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate (PubChem CID 102094281) has the molecular formula C10H14MgN5O12P3S and a molecular weight of 545.54 g/mol. Its IUPAC name is magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate.

Molecular Properties

• Compound Name: magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate
• PubChem CID: 102094281
• Molecular Formula: C10H14MgN5O12P3S
• Molecular Weight: 545.54 g/mol
• Exact Mass: 544.94
• IUPAC Name: magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[P+](O)(O)[S-])[C@@H](O)[C@H]1O.[Mg+2]
• InChI: InChI=1S/C10H16N5O12P3S.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1
• InChIKey: FLVBLYYUHCBXLM-MCDZGGTQSA-L
• XLogP: -3.16
• TPSA: 267.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate?

The IUPAC name of magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate (CID 102094281) is magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate.

What is the SMILES notation for magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate?

The canonical SMILES for magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])O[P+](O)(O)[S-])[C@@H](O)[C@H]1O.[Mg+2].

What is the InChIKey of magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate?

The InChIKey is FLVBLYYUHCBXLM-MCDZGGTQSA-L. The full InChI is InChI=1S/C10H16N5O12P3S.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1.

What are the key properties of magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate?

magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate has a molecular weight of 545.54 g/mol, XLogP of -3.16, 8 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [dihydroxy(sulfido)phosphaniumyl] phosphate is sourced from PubChem (CID 102094281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).