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

C25H36N8O7 — CID 58092479

About (2-oxopyrrolidin-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-oxopyrrolidin-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 58092479) has the molecular formula C25H36N8O7 and a molecular weight of 560.61 g/mol. Its IUPAC name is (2-oxopyrrolidin-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-oxopyrrolidin-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: 58092479
• Molecular Formula: C25H36N8O7
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.27
• IUPAC Name: (2-oxopyrrolidin-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)OC5CCNC5=O)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C25H36N8O7/c1-2-27-23(37)19-17(34)18(35)24(40-19)33-12-29-16-20(26)30-15(31-21(16)33)5-3-4-13-7-10-32(11-8-13)25(38)39-14-6-9-28-22(14)36/h12-14,17-19,24,34-35H,2-11H2,1H3,(H,27,37)(H,28,36)(H2,26,30,31)/t14?,17-,18?,19+,24-/m1/s1
• InChIKey: AXTIRYBEJVQAQZ-VDTRXWLBSA-N
• XLogP: -0.78
• 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	560.61
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2-oxopyrrolidin-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-oxopyrrolidin-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 58092479) is (2-oxopyrrolidin-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-oxopyrrolidin-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-oxopyrrolidin-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)OC5CCNC5=O)CC4)nc32)C(O)[C@H]1O.

What is the InChIKey of (2-oxopyrrolidin-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 AXTIRYBEJVQAQZ-VDTRXWLBSA-N. The full InChI is InChI=1S/C25H36N8O7/c1-2-27-23(37)19-17(34)18(35)24(40-19)33-12-29-16-20(26)30-15(31-21(16)33)5-3-4-13-7-10-32(11-8-13)25(38)39-14-6-9-28-22(14)36/h12-14,17-19,24,34-35H,2-11H2,1H3,(H,27,37)(H,28,36)(H2,26,30,31)/t14?,17-,18?,19+,24-/m1/s1.

What are the key properties of (2-oxopyrrolidin-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-oxopyrrolidin-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 560.61 g/mol, XLogP of -0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxopyrrolidin-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 58092479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).