3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide

C18H18N6O2S — CID 89036667

About 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide

3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide (PubChem CID 89036667) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide
• PubChem CID: 89036667
• Molecular Formula: C18H18N6O2S
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.12
• IUPAC Name: 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide
• SMILES: C=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)CCO2
• InChI: InChI=1S/C18H18N6O2S/c1-2-10-7-12-11(4-6-26-12)8-13(10)27-18-23-15-16(20)21-9-22-17(15)24(18)5-3-14(19)25/h2,7-9H,1,3-6H2,(H2,19,25)(H2,20,21,22)
• InChIKey: CFGNVWLKZYIVJW-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide?

The IUPAC name of 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide (CID 89036667) is 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide.

What is the SMILES notation for 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide?

The canonical SMILES for 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide is C=Cc1cc2c(cc1Sc1nc3c(N)ncnc3n1CCC(N)=O)CCO2.

What is the InChIKey of 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide?

The InChIKey is CFGNVWLKZYIVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-2-10-7-12-11(4-6-26-12)8-13(10)27-18-23-15-16(20)21-9-22-17(15)24(18)5-3-14(19)25/h2,7-9H,1,3-6H2,(H2,19,25)(H2,20,21,22).

What are the key properties of 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide?

3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide has a molecular weight of 382.45 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-amino-8-[(6-ethenyl-2,3-dihydro-1-benzofuran-5-yl)sulfanyl]purin-9-yl]propanamide is sourced from PubChem (CID 89036667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).