[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate

C25H32N7O5S- — CID 175241426

About [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate

[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate (PubChem CID 175241426) has the molecular formula C25H32N7O5S- and a molecular weight of 542.64 g/mol. Its IUPAC name is [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate.

Molecular Properties

• Compound Name: [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate
• PubChem CID: 175241426
• Molecular Formula: C25H32N7O5S-
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.22
• IUPAC Name: [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate
• SMILES: CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc(NCS(=O)[O-])c1)c(=O)n2C
• InChI: InChI=1S/C25H33N7O5S/c1-16(2)9-11-31-21-22(28-24(31)30-10-5-7-18(26)13-30)29(3)25(35)32(23(21)34)14-20(33)17-6-4-8-19(12-17)27-15-38(36)37/h4,6,8-9,12,18,27H,5,7,10-11,13-15,26H2,1-3H3,(H,36,37)/p-1
• InChIKey: HUAUPBODNHKABU-UHFFFAOYSA-M
• XLogP: 0.92
• TPSA: 160.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate?

The IUPAC name of [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate (CID 175241426) is [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate.

What is the SMILES notation for [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate?

The canonical SMILES for [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1cccc(NCS(=O)[O-])c1)c(=O)n2C.

What is the InChIKey of [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate?

The InChIKey is HUAUPBODNHKABU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33N7O5S/c1-16(2)9-11-31-21-22(28-24(31)30-10-5-7-18(26)13-30)29(3)25(35)32(23(21)34)14-20(33)17-6-4-8-19(12-17)27-15-38(36)37/h4,6,8-9,12,18,27H,5,7,10-11,13-15,26H2,1-3H3,(H,36,37)/p-1.

What are the key properties of [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate?

[3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate has a molecular weight of 542.64 g/mol, XLogP of 0.92, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]anilino]methanesulfinate is sourced from PubChem (CID 175241426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).