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

C26H40N8O6 — CID 58092435

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

(1-methylpyrrolidin-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 58092435) has the molecular formula C26H40N8O6 and a molecular weight of 560.66 g/mol. Its IUPAC name is (1-methylpyrrolidin-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: (1-methylpyrrolidin-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: 58092435
• Molecular Formula: C26H40N8O6
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.31
• IUPAC Name: (1-methylpyrrolidin-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)OC5CCN(C)C5)CC4)nc32)C(O)[C@H]1O
• InChI: InChI=1S/C26H40N8O6/c1-3-28-24(37)21-19(35)20(36)25(40-21)34-14-29-18-22(27)30-17(31-23(18)34)6-4-5-15-7-11-33(12-8-15)26(38)39-16-9-10-32(2)13-16/h14-16,19-21,25,35-36H,3-13H2,1-2H3,(H,28,37)(H2,27,30,31)/t16?,19-,20?,21+,25-/m1/s1
• InChIKey: MKGIXWSSHKCQJK-YSIAJEHPSA-N
• XLogP: 0.04
• TPSA: 181.19 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	560.66
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-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 (1-methylpyrrolidin-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 58092435) is (1-methylpyrrolidin-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 (1-methylpyrrolidin-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 (1-methylpyrrolidin-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)OC5CCN(C)C5)CC4)nc32)C(O)[C@H]1O.

What is the InChIKey of (1-methylpyrrolidin-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 MKGIXWSSHKCQJK-YSIAJEHPSA-N. The full InChI is InChI=1S/C26H40N8O6/c1-3-28-24(37)21-19(35)20(36)25(40-21)34-14-29-18-22(27)30-17(31-23(18)34)6-4-5-15-7-11-33(12-8-15)26(38)39-16-9-10-32(2)13-16/h14-16,19-21,25,35-36H,3-13H2,1-2H3,(H,28,37)(H2,27,30,31)/t16?,19-,20?,21+,25-/m1/s1.

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

(1-methylpyrrolidin-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 560.66 g/mol, XLogP of 0.04, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrolidin-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 58092435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).