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

C27H35N7O6 — CID 42642611

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

cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 42642611) has the molecular formula C27H35N7O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 42642611
• Molecular Formula: C27H35N7O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.26
• IUPAC Name: cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: Nc1nc(C#CCC2CCN(C(=O)OCC3CCC3)CC2)nc2c1ncn2[C@@H]1O[C@H](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)30-17-7-8-17)32-18(31-23)6-2-3-15-9-11-33(12-10-15)27(38)39-13-16-4-1-5-16/h14-17,20-22,26,35-36H,1,3-5,7-13H2,(H,30,37)(H2,28,31,32)/t20?,21?,22-,26+/m0/s1
• InChIKey: MLCNZQCHJMIIAR-WOVMPUMLSA-N
• XLogP: 0.70
• 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	553.62
LogP ≤ 5	0.70
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 cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 42642611) is cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

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

The canonical SMILES for cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is Nc1nc(C#CCC2CCN(C(=O)OCC3CCC3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O.

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

The InChIKey is MLCNZQCHJMIIAR-WOVMPUMLSA-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)30-17-7-8-17)32-18(31-23)6-2-3-15-9-11-33(12-10-15)27(38)39-13-16-4-1-5-16/h14-17,20-22,26,35-36H,1,3-5,7-13H2,(H,30,37)(H2,28,31,32)/t20?,21?,22-,26+/m0/s1.

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

cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-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 0.70, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl 4-[3-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 42642611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).