[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate

C10H12N5O11P3Se-4 — CID 102348823

About [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate (PubChem CID 102348823) has the molecular formula C10H12N5O11P3Se-4 and a molecular weight of 550.11 g/mol. Its IUPAC name is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 102348823
• Molecular Formula: C10H12N5O11P3Se-4
• Molecular Weight: 550.11 g/mol
• Exact Mass: 550.89
• IUPAC Name: [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[P+]([O-])([Se-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
• InChI: InChI=1S/C10H16N5O11P3Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-27(18,30)25-29(22,23)26-28(19,20)21/h2-4,6-7,10,16-17H,1H2,(H,18,30)(H,22,23)(H2,11,12,13)(H2,19,20,21)/p-4/t4-,6-,7-,10-,27?/m1/s1
• InChIKey: GATUTZVJGOUCDN-QGPPJTFUSA-J
• XLogP: -4.35
• TPSA: 264.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.11
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate (CID 102348823) is [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[P+]([O-])([Se-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O.

What is the InChIKey of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

The InChIKey is GATUTZVJGOUCDN-QGPPJTFUSA-J. The full InChI is InChI=1S/C10H16N5O11P3Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-27(18,30)25-29(22,23)26-28(19,20)21/h2-4,6-7,10,16-17H,1H2,(H,18,30)(H,22,23)(H2,11,12,13)(H2,19,20,21)/p-4/t4-,6-,7-,10-,27?/m1/s1.

What are the key properties of [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate?

[[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate has a molecular weight of 550.11 g/mol, XLogP of -4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-oxido-selenidophosphaniumyl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 102348823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).