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

C26H35N7O7 — CID 58092447

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

(3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 58092447) has the molecular formula C26H35N7O7 and a molecular weight of 557.61 g/mol. Its IUPAC name is (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• PubChem CID: 58092447
• Molecular Formula: C26H35N7O7
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.26
• IUPAC Name: (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate
• SMILES: Nc1nc(CCCC2CCN(C(=O)OC3CC(=O)C3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
• InChI: InChI=1S/C26H35N7O7/c27-22-18-23(33(12-28-18)25-20(36)19(35)21(40-25)24(37)29-14-4-5-14)31-17(30-22)3-1-2-13-6-8-32(9-7-13)26(38)39-16-10-15(34)11-16/h12-14,16,19-21,25,35-36H,1-11H2,(H,29,37)(H2,27,30,31)/t19-,20?,21+,25-/m1/s1
• InChIKey: JVUBMSQGORGXSU-NCXWNNBYSA-N
• XLogP: 0.21
• 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	557.61
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate (CID 58092447) is (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate.

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

The canonical SMILES for (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is Nc1nc(CCCC2CCN(C(=O)OC3CC(=O)C3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.

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

The InChIKey is JVUBMSQGORGXSU-NCXWNNBYSA-N. The full InChI is InChI=1S/C26H35N7O7/c27-22-18-23(33(12-28-18)25-20(36)19(35)21(40-25)24(37)29-14-4-5-14)31-17(30-22)3-1-2-13-6-8-32(9-7-13)26(38)39-16-10-15(34)11-16/h12-14,16,19-21,25,35-36H,1-11H2,(H,29,37)(H2,27,30,31)/t19-,20?,21+,25-/m1/s1.

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

(3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 557.61 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxocyclobutyl) 4-[3-[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 58092447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).