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

C26H37N7O7 — CID 58092454

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

(3-oxocyclopentyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 58092454) has the molecular formula C26H37N7O7 and a molecular weight of 559.62 g/mol. Its IUPAC name is (3-oxocyclopentyl) 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: (3-oxocyclopentyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 58092454
• Molecular Formula: C26H37N7O7
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.28
• IUPAC Name: (3-oxocyclopentyl) 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)OC5CCC(=O)C5)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C26H37N7O7/c1-2-28-24(37)21-19(35)20(36)25(40-21)33-13-29-18-22(27)30-17(31-23(18)33)5-3-4-14-8-10-32(11-9-14)26(38)39-16-7-6-15(34)12-16/h13-14,16,19-21,25,35-36H,2-12H2,1H3,(H,28,37)(H2,27,30,31)/t16?,19-,20?,21+,25-/m1/s1
• InChIKey: DCGSYZJHPJSYHZ-YSIAJEHPSA-N
• XLogP: 0.46
• TPSA: 195.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclopentyl) 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 (3-oxocyclopentyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 58092454) is (3-oxocyclopentyl) 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 (3-oxocyclopentyl) 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 (3-oxocyclopentyl) 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)OC5CCC(=O)C5)CC4)nc32)C(O)[C@H]1O.

What is the InChIKey of (3-oxocyclopentyl) 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 DCGSYZJHPJSYHZ-YSIAJEHPSA-N. The full InChI is InChI=1S/C26H37N7O7/c1-2-28-24(37)21-19(35)20(36)25(40-21)33-13-29-18-22(27)30-17(31-23(18)33)5-3-4-14-8-10-32(11-9-14)26(38)39-16-7-6-15(34)12-16/h13-14,16,19-21,25,35-36H,2-12H2,1H3,(H,28,37)(H2,27,30,31)/t16?,19-,20?,21+,25-/m1/s1.

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

(3-oxocyclopentyl) 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 559.62 g/mol, XLogP of 0.46, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxocyclopentyl) 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 58092454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).