tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate

C27H36N6O5S — CID 66724012

About tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate (PubChem CID 66724012) has the molecular formula C27H36N6O5S and a molecular weight of 556.69 g/mol. Its IUPAC name is tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
• PubChem CID: 66724012
• Molecular Formula: C27H36N6O5S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.25
• IUPAC Name: tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccsc1)c(=O)n2C
• InChI: InChI=1S/C27H36N6O5S/c1-17(2)9-12-32-21-22(30(6)26(37)33(23(21)35)15-20(34)18-10-13-39-16-18)29-24(32)31-11-7-8-19(14-31)28-25(36)38-27(3,4)5/h9-10,13,16,19H,7-8,11-12,14-15H2,1-6H3,(H,28,36)
• InChIKey: VFEXWQPKQNRWRR-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 120.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate (CID 66724012) is tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate is CC(C)=CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(CC(=O)c1ccsc1)c(=O)n2C.

What is the InChIKey of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

The InChIKey is VFEXWQPKQNRWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5S/c1-17(2)9-12-32-21-22(30(6)26(37)33(23(21)35)15-20(34)18-10-13-39-16-18)29-24(32)31-11-7-8-19(14-31)28-25(36)38-27(3,4)5/h9-10,13,16,19H,7-8,11-12,14-15H2,1-6H3,(H,28,36).

What are the key properties of tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate?

tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 556.69 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-thiophen-3-ylethyl)purin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 66724012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).