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

C24H32N8O7 — CID 70806194

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

(4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 70806194) has the molecular formula C24H32N8O7 and a molecular weight of 544.57 g/mol. Its IUPAC name is (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 70806194
• Molecular Formula: C24H32N8O7
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.24
• IUPAC Name: (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
• SMILES: Nc1nc(CCC2CCN(C(=O)OC3CC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O
• InChI: InChI=1S/C24H32N8O7/c25-20-16-21(32(10-26-16)23-18(35)17(34)19(39-23)22(36)27-12-2-3-12)29-13(28-20)4-1-11-5-7-31(8-6-11)24(37)38-15-9-14(33)30-15/h10-12,15,17-19,23,34-35H,1-9H2,(H,27,36)(H,30,33)(H2,25,28,29)/t15?,17?,18?,19-,23+/m0/s1
• InChIKey: NPJCHCQKFJIALU-RKLSXASOSA-N
• XLogP: -1.07
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate (CID 70806194) is (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate is Nc1nc(CCC2CCN(C(=O)OC3CC(=O)N3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O.

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

The InChIKey is NPJCHCQKFJIALU-RKLSXASOSA-N. The full InChI is InChI=1S/C24H32N8O7/c25-20-16-21(32(10-26-16)23-18(35)17(34)19(39-23)22(36)27-12-2-3-12)29-13(28-20)4-1-11-5-7-31(8-6-11)24(37)38-15-9-14(33)30-15/h10-12,15,17-19,23,34-35H,1-9H2,(H,27,36)(H,30,33)(H2,25,28,29)/t15?,17?,18?,19-,23+/m0/s1.

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

(4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 544.57 g/mol, XLogP of -1.07, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70806194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).