cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine

C23H30N6O4S — CID 143667759

About cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine

cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine (PubChem CID 143667759) has the molecular formula C23H30N6O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine.

Molecular Properties

• Compound Name: cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine
• PubChem CID: 143667759
• Molecular Formula: C23H30N6O4S
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.20
• IUPAC Name: cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine
• SMILES: CCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21.NCC(=O)OC1CCCC1
• InChI: InChI=1S/C16H17N5O2S.C7H13NO2/c1-3-4-21-15-13(14(17)18-7-19-15)20-16(21)24-12-6-11-10(5-9(12)2)22-8-23-11;8-5-7(9)10-6-3-1-2-4-6/h5-7H,3-4,8H2,1-2H3,(H2,17,18,19);6H,1-5,8H2
• InChIKey: ZMZHACXVJYHSLS-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.60
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine?

The IUPAC name of cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine (CID 143667759) is cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine.

What is the SMILES notation for cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine?

The canonical SMILES for cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine is CCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21.NCC(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine?

The InChIKey is ZMZHACXVJYHSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S.C7H13NO2/c1-3-4-21-15-13(14(17)18-7-19-15)20-16(21)24-12-6-11-10(5-9(12)2)22-8-23-11;8-5-7(9)10-6-3-1-2-4-6/h5-7H,3-4,8H2,1-2H3,(H2,17,18,19);6H,1-5,8H2.

What are the key properties of cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine?

cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine has a molecular weight of 486.60 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 2-aminoacetate;8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]-9-propylpurin-6-amine is sourced from PubChem (CID 143667759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).