2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate

C17H17N5O4S — CID 59803555

About 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate

2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate (PubChem CID 59803555) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
• PubChem CID: 59803555
• Molecular Formula: C17H17N5O4S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.10
• IUPAC Name: 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate
• SMILES: CC(=O)OCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21
• InChI: InChI=1S/C17H17N5O4S/c1-9-5-11-12(26-8-25-11)6-13(9)27-17-21-14-15(18)19-7-20-16(14)22(17)3-4-24-10(2)23/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20)
• InChIKey: PYIWUMOYUQSJIB-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 114.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?

The IUPAC name of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate (CID 59803555) is 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate.

What is the SMILES notation for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?

The canonical SMILES for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate is CC(=O)OCCn1c(Sc2cc3c(cc2C)OCO3)nc2c(N)ncnc21.

What is the InChIKey of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?

The InChIKey is PYIWUMOYUQSJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-9-5-11-12(26-8-25-11)6-13(9)27-17-21-14-15(18)19-7-20-16(14)22(17)3-4-24-10(2)23/h5-7H,3-4,8H2,1-2H3,(H2,18,19,20).

What are the key properties of 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate?

2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate has a molecular weight of 387.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl acetate is sourced from PubChem (CID 59803555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).