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

C26H30ClN7O6 — CID 89324057

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

(4-chlorophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 89324057) has the molecular formula C26H30ClN7O6 and a molecular weight of 572.02 g/mol. Its IUPAC name is (4-chlorophenyl) 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-chlorophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 89324057
• Molecular Formula: C26H30ClN7O6
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.19
• IUPAC Name: (4-chlorophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate
• SMILES: Nc1nc(CC2CCN(C(=O)Oc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O
• InChI: InChI=1S/C26H30ClN7O6/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,3-4,7-11H2,(H,30,37)(H2,28,31,32)/t19-,20?,21+,25-/m1/s1
• InChIKey: SOEOWHFRVKXCBJ-NCXWNNBYSA-N
• XLogP: 1.41
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 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-chlorophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate (CID 89324057) is (4-chlorophenyl) 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-chlorophenyl) 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-chlorophenyl) 4-[[6-amino-9-[(2R,4R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]piperidine-1-carboxylate is Nc1nc(CC2CCN(C(=O)Oc3ccc(Cl)cc3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)[C@H](O)C1O.

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

The InChIKey is SOEOWHFRVKXCBJ-NCXWNNBYSA-N. The full InChI is InChI=1S/C26H30ClN7O6/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,3-4,7-11H2,(H,30,37)(H2,28,31,32)/t19-,20?,21+,25-/m1/s1.

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

(4-chlorophenyl) 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 572.02 g/mol, XLogP of 1.41, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) 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 89324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).