ethane;(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

C26H40N8O7 — CID 123753635

About ethane;(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

ethane;(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 123753635) has the molecular formula C26H40N8O7 and a molecular weight of 576.66 g/mol. Its IUPAC name is ethane;(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: ethane;(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: 123753635
• Molecular Formula: C26H40N8O7
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.30
• IUPAC Name: ethane;(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: CC.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.C2H6/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;1-2/h11-13,16-18,23,33-34H,2-10H2,1H3,(H,26,36)(H,27,35)(H2,25,29,30);1-2H3/t13?,16-,17?,18+,23-;/m1./s1
• InChIKey: NKXCLQKSFFHJTL-KEWJZRNRSA-N
• XLogP: -0.14
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethane;(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 ethane;(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 123753635) is ethane;(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 ethane;(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 ethane;(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 CC.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 ethane;(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 NKXCLQKSFFHJTL-KEWJZRNRSA-N. The full InChI is InChI=1S/C24H34N8O7.C2H6/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;1-2/h11-13,16-18,23,33-34H,2-10H2,1H3,(H,26,36)(H,27,35)(H2,25,29,30);1-2H3/t13?,16-,17?,18+,23-;/m1./s1.

What are the key properties of ethane;(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?

ethane;(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 576.66 g/mol, XLogP of -0.14, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(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 123753635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).