(2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate

C24H34N8O5 — CID 70990778

About (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate

(2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 70990778) has the molecular formula C24H34N8O5 and a molecular weight of 514.59 g/mol. Its IUPAC name is (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 70990778
• Molecular Formula: C24H34N8O5
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.27
• IUPAC Name: (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
• SMILES: CCNC(=O)[C@@H]1CC[C@H](n2cnc3c(N)nc(CCC4CCN(C(=O)OCC5CNC5=O)CC4)nc32)O1
• InChI: InChI=1S/C24H34N8O5/c1-2-26-23(34)16-4-6-18(37-16)32-13-28-19-20(25)29-17(30-21(19)32)5-3-14-7-9-31(10-8-14)24(35)36-12-15-11-27-22(15)33/h13-16,18H,2-12H2,1H3,(H,26,34)(H,27,33)(H2,25,29,30)/t15?,16-,18+/m0/s1
• InChIKey: MOFDVLFTSIOXDO-BSRYDQRCSA-N
• XLogP: 0.75
• TPSA: 166.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate (CID 70990778) is (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate is CCNC(=O)[C@@H]1CC[C@H](n2cnc3c(N)nc(CCC4CCN(C(=O)OCC5CNC5=O)CC4)nc32)O1.

What is the InChIKey of (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is MOFDVLFTSIOXDO-BSRYDQRCSA-N. The full InChI is InChI=1S/C24H34N8O5/c1-2-26-23(34)16-4-6-18(37-16)32-13-28-19-20(25)29-17(30-21(19)32)5-3-14-7-9-31(10-8-14)24(35)36-12-15-11-27-22(15)33/h13-16,18H,2-12H2,1H3,(H,26,34)(H,27,33)(H2,25,29,30)/t15?,16-,18+/m0/s1.

What are the key properties of (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate?

(2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 514.59 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxoazetidin-3-yl)methyl 4-[2-[6-amino-9-[(2R,5S)-5-(ethylcarbamoyl)oxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70990778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).