(4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C24H24N5O6PSe — CID 12961878

About (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 12961878) has the molecular formula C24H24N5O6PSe and a molecular weight of 588.42 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 12961878
• Molecular Formula: C24H24N5O6PSe
• Molecular Weight: 588.42 g/mol
• Exact Mass: 589.06
• IUPAC Name: (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: Nc1ncnc2c1nc([Se]Cc1ccccc1)n2[C@@H]1O[C@@H]2COP(=O)(OCc3ccccc3)O[C@H]2[C@H]1O
• InChI: InChI=1S/C24H24N5O6PSe/c25-21-18-22(27-14-26-21)29(24(28-18)37-13-16-9-5-2-6-10-16)23-19(30)20-17(34-23)12-33-36(31,35-20)32-11-15-7-3-1-4-8-15/h1-10,14,17,19-20,23,30H,11-13H2,(H2,25,26,27)/t17-,19-,20-,23-,36?/m1/s1
• InChIKey: GSRFOKQAWOUDIY-UGUPJJOHSA-N
• XLogP: 1.94
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.42
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 12961878) is (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is Nc1ncnc2c1nc([Se]Cc1ccccc1)n2[C@@H]1O[C@@H]2COP(=O)(OCc3ccccc3)O[C@H]2[C@H]1O.

What is the InChIKey of (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is GSRFOKQAWOUDIY-UGUPJJOHSA-N. The full InChI is InChI=1S/C24H24N5O6PSe/c25-21-18-22(27-14-26-21)29(24(28-18)37-13-16-9-5-2-6-10-16)23-19(30)20-17(34-23)12-33-36(31,35-20)32-11-15-7-3-1-4-8-15/h1-10,14,17,19-20,23,30H,11-13H2,(H2,25,26,27)/t17-,19-,20-,23-,36?/m1/s1.

What are the key properties of (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 588.42 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-6-(6-amino-8-benzylselanylpurin-9-yl)-2-oxo-2-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 12961878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).