sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate

C10H13N5NaO10PS — CID 56846220

About sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate

sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate (PubChem CID 56846220) has the molecular formula C10H13N5NaO10PS and a molecular weight of 449.27 g/mol. Its IUPAC name is sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate.

Molecular Properties

• Compound Name: sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate
• PubChem CID: 56846220
• Molecular Formula: C10H13N5NaO10PS
• Molecular Weight: 449.27 g/mol
• Exact Mass: 449.00
• IUPAC Name: sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate
• SMILES: Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OS(=O)(=O)[O-])[C@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C10H14N5O10PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22);/q;+1/p-1/t4-,6-,7-,10-;/m0./s1
• InChIKey: JYPWXEPVDQGNMS-CDGWIDBKSA-M
• XLogP: -5.37
• TPSA: 232.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.27
LogP ≤ 5	-5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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 sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate?

The IUPAC name of sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate (CID 56846220) is sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate.

What is the SMILES notation for sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate?

The canonical SMILES for sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate is Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)OS(=O)(=O)[O-])[C@H](O)[C@@H]1O.[Na+].

What is the InChIKey of sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate?

The InChIKey is JYPWXEPVDQGNMS-CDGWIDBKSA-M. The full InChI is InChI=1S/C10H14N5O10PS.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22;/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22);/q;+1/p-1/t4-,6-,7-,10-;/m0./s1.

What are the key properties of sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate?

sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate has a molecular weight of 449.27 g/mol, XLogP of -5.37, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] sulfate is sourced from PubChem (CID 56846220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).