5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid

C20H19BrN6O4S — CID 68520983

About 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid

5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 68520983) has the molecular formula C20H19BrN6O4S and a molecular weight of 519.38 g/mol. Its IUPAC name is 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 68520983
• Molecular Formula: C20H19BrN6O4S
• Molecular Weight: 519.38 g/mol
• Exact Mass: 518.04
• IUPAC Name: 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1=CN(C(=O)O)CCC1
• InChI: InChI=1S/C20H19BrN6O4S/c21-12-6-13-14(31-10-30-13)7-15(12)32-19-25-16-17(22)23-9-24-18(16)27(19)5-3-11-2-1-4-26(8-11)20(28)29/h6-9H,1-5,10H2,(H,28,29)(H2,22,23,24)
• InChIKey: OFKQAJQHMSAITP-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid (CID 68520983) is 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid is Nc1ncnc2c1nc(Sc1cc3c(cc1Br)OCO3)n2CCC1=CN(C(=O)O)CCC1.

What is the InChIKey of 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is OFKQAJQHMSAITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6O4S/c21-12-6-13-14(31-10-30-13)7-15(12)32-19-25-16-17(22)23-9-24-18(16)27(19)5-3-11-2-1-4-26(8-11)20(28)29/h6-9H,1-5,10H2,(H,28,29)(H2,22,23,24).

What are the key properties of 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid?

5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 519.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]-3,4-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 68520983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).