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

C27H34N8O7 — CID 42641831

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

(2-oxopyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 42641831) has the molecular formula C27H34N8O7 and a molecular weight of 582.62 g/mol. Its IUPAC name is (2-oxopyrrolidin-3-yl)methyl 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: (2-oxopyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 42641831
• Molecular Formula: C27H34N8O7
• Molecular Weight: 582.62 g/mol
• Exact Mass: 582.26
• IUPAC Name: (2-oxopyrrolidin-3-yl)methyl 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)OCC3CCNC3=O)CC2)nc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O
• InChI: InChI=1S/C27H34N8O7/c28-22-18-23(35(13-30-18)26-20(37)19(36)21(42-26)25(39)31-16-4-5-16)33-17(32-22)3-1-2-14-7-10-34(11-8-14)27(40)41-12-15-6-9-29-24(15)38/h13-16,19-21,26,36-37H,2,4-12H2,(H,29,38)(H,31,39)(H2,28,32,33)
• InChIKey: CEJXRSCUDDFBMQ-UHFFFAOYSA-N
• XLogP: -0.97
• TPSA: 207.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.62
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-oxopyrrolidin-3-yl)methyl 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 (2-oxopyrrolidin-3-yl)methyl 4-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 42641831) is (2-oxopyrrolidin-3-yl)methyl 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 (2-oxopyrrolidin-3-yl)methyl 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 (2-oxopyrrolidin-3-yl)methyl 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)OCC3CCNC3=O)CC2)nc2c1ncn2C1OC(C(=O)NC2CC2)C(O)C1O.

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

The InChIKey is CEJXRSCUDDFBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O7/c28-22-18-23(35(13-30-18)26-20(37)19(36)21(42-26)25(39)31-16-4-5-16)33-17(32-22)3-1-2-14-7-10-34(11-8-14)27(40)41-12-15-6-9-29-24(15)38/h13-16,19-21,26,36-37H,2,4-12H2,(H,29,38)(H,31,39)(H2,28,32,33).

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

(2-oxopyrrolidin-3-yl)methyl 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 582.62 g/mol, XLogP of -0.97, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxopyrrolidin-3-yl)methyl 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 42641831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).