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

C24H34N8O7 — CID 58092452

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

(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 58092452) has the molecular formula C24H34N8O7 and a molecular weight of 546.59 g/mol. Its IUPAC name is (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 58092452
• Molecular Formula: C24H34N8O7
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CCCC4CCN(C(=O)OC5CNC5=O)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C24H34N8O7/c1-2-26-22(36)18-16(33)17(34)23(39-18)32-11-28-15-19(25)29-14(30-20(15)32)5-3-4-12-6-8-31(9-7-12)24(37)38-13-10-27-21(13)35/h11-13,16-18,23,33-34H,2-10H2,1H3,(H,26,36)(H,27,35)(H2,25,29,30)/t13?,16-,17?,18+,23-/m1/s1
• InChIKey: CVSXPPBYZYGHSN-LVGWNMQDSA-N
• XLogP: -1.17
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 58092452) is (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

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

The canonical SMILES for (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(CCCC4CCN(C(=O)OC5CNC5=O)CC4)nc32)C(O)[C@H]1O.

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

The InChIKey is CVSXPPBYZYGHSN-LVGWNMQDSA-N. The full InChI is InChI=1S/C24H34N8O7/c1-2-26-22(36)18-16(33)17(34)23(39-18)32-11-28-15-19(25)29-14(30-20(15)32)5-3-4-12-6-8-31(9-7-12)24(37)38-13-10-27-21(13)35/h11-13,16-18,23,33-34H,2-10H2,1H3,(H,26,36)(H,27,35)(H2,25,29,30)/t13?,16-,17?,18+,23-/m1/s1.

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

(2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 546.59 g/mol, XLogP of -1.17, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 58092452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).