cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C27H35N7O6 — CID 42640915

About cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 42640915) has the molecular formula C27H35N7O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 42640915
• Molecular Formula: C27H35N7O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.26
• IUPAC Name: cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Nc1nc(C#CCC2CCN(C(=O)OC3CCCC3)CC2)nc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O
• InChI: InChI=1S/C27H35N7O6/c28-23-19-24(34(14-29-19)26-21(36)20(35)22(40-26)25(37)30-16-8-9-16)32-18(31-23)7-3-4-15-10-12-33(13-11-15)27(38)39-17-5-1-2-6-17/h14-17,20-22,26,35-36H,1-2,4-6,8-13H2,(H,30,37)(H2,28,31,32)
• InChIKey: RXQVBNSVVFNNBO-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 177.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 42640915) is cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)OC3CCCC3)CC2)nc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O.

What is the InChIKey of cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is RXQVBNSVVFNNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O6/c28-23-19-24(34(14-29-19)26-21(36)20(35)22(40-26)25(37)30-16-8-9-16)32-18(31-23)7-3-4-15-10-12-33(13-11-15)27(38)39-17-5-1-2-6-17/h14-17,20-22,26,35-36H,1-2,4-6,8-13H2,(H,30,37)(H2,28,31,32).

What are the key properties of cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 553.62 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 42640915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).