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

C25H34N8O7 — CID 58092470

About (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 58092470) has the molecular formula C25H34N8O7 and a molecular weight of 558.60 g/mol. Its IUPAC name is (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 58092470
• Molecular Formula: C25H34N8O7
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.26
• IUPAC Name: (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: Nc1nc(CCCC2CCN(C(=O)OC3CNC3=O)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
• InChI: InChI=1S/C25H34N8O7/c26-20-16-21(33(11-28-16)24-18(35)17(34)19(40-24)23(37)29-13-4-5-13)31-15(30-20)3-1-2-12-6-8-32(9-7-12)25(38)39-14-10-27-22(14)36/h11-14,17-19,24,34-35H,1-10H2,(H,27,36)(H,29,37)(H2,26,30,31)/t14?,17-,18?,19+,24-/m1/s1
• InChIKey: YVWNDVQPKUHDDV-VDTRXWLBSA-N
• XLogP: -1.02
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	-1.02
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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 58092470) is (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is Nc1nc(CCCC2CCN(C(=O)OC3CNC3=O)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.

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

The InChIKey is YVWNDVQPKUHDDV-VDTRXWLBSA-N. The full InChI is InChI=1S/C25H34N8O7/c26-20-16-21(33(11-28-16)24-18(35)17(34)19(40-24)23(37)29-13-4-5-13)31-15(30-20)3-1-2-12-6-8-32(9-7-12)25(38)39-14-10-27-22(14)36/h11-14,17-19,24,34-35H,1-10H2,(H,27,36)(H,29,37)(H2,26,30,31)/t14?,17-,18?,19+,24-/m1/s1.

What are the key properties of (2-oxoazetidin-3-yl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-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-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 558.60 g/mol, XLogP of -1.02, 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-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 58092470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).