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

C26H32N8O6 — CID 89323916

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

(4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 89323916) has the molecular formula C26H32N8O6 and a molecular weight of 552.59 g/mol. Its IUPAC name is (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 89323916
• Molecular Formula: C26H32N8O6
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.24
• IUPAC Name: (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• SMILES: Nc1ccc(OC(=O)N2CCC(Cc3nc(N)c4ncn([C@@H]5O[C@H](C(=O)NC6CC6)[C@H](O)C5O)c4n3)CC2)cc1
• InChI: InChI=1S/C26H32N8O6/c27-14-1-5-16(6-2-14)39-26(38)33-9-7-13(8-10-33)11-17-31-22(28)18-23(32-17)34(12-29-18)25-20(36)19(35)21(40-25)24(37)30-15-3-4-15/h1-2,5-6,12-13,15,19-21,25,35-36H,3-4,7-11,27H2,(H,30,37)(H2,28,31,32)/t19-,20?,21+,25-/m1/s1
• InChIKey: UYEVFYXLWVDRSE-NCXWNNBYSA-N
• XLogP: 0.34
• TPSA: 203.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (CID 89323916) is (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is Nc1ccc(OC(=O)N2CCC(Cc3nc(N)c4ncn([C@@H]5O[C@H](C(=O)NC6CC6)[C@H](O)C5O)c4n3)CC2)cc1.

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

The InChIKey is UYEVFYXLWVDRSE-NCXWNNBYSA-N. The full InChI is InChI=1S/C26H32N8O6/c27-14-1-5-16(6-2-14)39-26(38)33-9-7-13(8-10-33)11-17-31-22(28)18-23(32-17)34(12-29-18)25-20(36)19(35)21(40-25)24(37)30-15-3-4-15/h1-2,5-6,12-13,15,19-21,25,35-36H,3-4,7-11,27H2,(H,30,37)(H2,28,31,32)/t19-,20?,21+,25-/m1/s1.

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

(4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 0.34, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 89323916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).