Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate

C17H15N5O7Se — CID 175676446

About Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate

Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate (PubChem CID 175676446) has the molecular formula C17H15N5O7Se and a molecular weight of 480.30 g/mol. Its IUPAC name is Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate.

Molecular Properties

• Compound Name: Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate
• PubChem CID: 175676446
• Molecular Formula: C17H15N5O7Se
• Molecular Weight: 480.30 g/mol
• Exact Mass: 481.01
• IUPAC Name: Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate
• SMILES: O=C([Se]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C17H15N5O7Se/c23-5-10-12(24)13(25)16(29-10)21-7-20-11-14(21)18-6-19-15(11)30-17(26)8-1-3-9(4-2-8)22(27)28/h1-4,6-7,10,12-13,16,23-25H,5H2/t10-,12-,13-,16-/m1/s1
• InChIKey: NXOJQBFJVRJMCG-XNIJJKJLSA-N
• XLogP: -1.48
• TPSA: 173.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.30
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate?

The IUPAC name of Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate (CID 175676446) is Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate.

What is the SMILES notation for Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate?

The canonical SMILES for Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate is O=C([Se]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate?

The InChIKey is NXOJQBFJVRJMCG-XNIJJKJLSA-N. The full InChI is InChI=1S/C17H15N5O7Se/c23-5-10-12(24)13(25)16(29-10)21-7-20-11-14(21)18-6-19-15(11)30-17(26)8-1-3-9(4-2-8)22(27)28/h1-4,6-7,10,12-13,16,23-25H,5H2/t10-,12-,13-,16-/m1/s1.

What are the key properties of Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate?

Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate has a molecular weight of 480.30 g/mol, XLogP of -1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Se-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl] 4-nitrobenzenecarboselenoate is sourced from PubChem (CID 175676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).