6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C20H24N5O6PS — CID 14102464

About 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 14102464) has the molecular formula C20H24N5O6PS and a molecular weight of 493.48 g/mol. Its IUPAC name is 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 14102464
• Molecular Formula: C20H24N5O6PS
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.12
• IUPAC Name: 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: CCCNc1ncnc2c1nc(SCc1ccccc1)n2C1OC2COP(=O)(O)OC2C1O
• InChI: InChI=1S/C20H24N5O6PS/c1-2-8-21-17-14-18(23-11-22-17)25(20(24-14)33-10-12-6-4-3-5-7-12)19-15(26)16-13(30-19)9-29-32(27,28)31-16/h3-7,11,13,15-16,19,26H,2,8-10H2,1H3,(H,27,28)(H,21,22,23)
• InChIKey: FYLLNWMLEYUACV-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 140.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 14102464) is 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is CCCNc1ncnc2c1nc(SCc1ccccc1)n2C1OC2COP(=O)(O)OC2C1O.

What is the InChIKey of 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is FYLLNWMLEYUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O6PS/c1-2-8-21-17-14-18(23-11-22-17)25(20(24-14)33-10-12-6-4-3-5-7-12)19-15(26)16-13(30-19)9-29-32(27,28)31-16/h3-7,11,13,15-16,19,26H,2,8-10H2,1H3,(H,27,28)(H,21,22,23).

What are the key properties of 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 493.48 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-benzylsulfanyl-6-(propylamino)purin-9-yl]-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 14102464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).