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

C28H38N8O6 — CID 42642061

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

(1-methylpyrrolidin-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 42642061) has the molecular formula C28H38N8O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (1-methylpyrrolidin-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: (1-methylpyrrolidin-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: 42642061
• Molecular Formula: C28H38N8O6
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.29
• IUPAC Name: (1-methylpyrrolidin-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: CN1CCC(COC(=O)N2CCC(CC#Cc3nc(N)c4ncn(C5OC(C(=O)NC6CC6)C(O)C5O)c4n3)CC2)C1
• InChI: InChI=1S/C28H38N8O6/c1-34-10-7-17(13-34)14-41-28(40)35-11-8-16(9-12-35)3-2-4-19-32-24(29)20-25(33-19)36(15-30-20)27-22(38)21(37)23(42-27)26(39)31-18-5-6-18/h15-18,21-23,27,37-38H,3,5-14H2,1H3,(H,31,39)(H2,29,32,33)
• InChIKey: UGJGDWLYEDSQTO-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 181.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	4
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 (1-methylpyrrolidin-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 (1-methylpyrrolidin-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 42642061) is (1-methylpyrrolidin-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 (1-methylpyrrolidin-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 (1-methylpyrrolidin-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 CN1CCC(COC(=O)N2CCC(CC#Cc3nc(N)c4ncn(C5OC(C(=O)NC6CC6)C(O)C5O)c4n3)CC2)C1.

What is the InChIKey of (1-methylpyrrolidin-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 UGJGDWLYEDSQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O6/c1-34-10-7-17(13-34)14-41-28(40)35-11-8-16(9-12-35)3-2-4-19-32-24(29)20-25(33-19)36(15-30-20)27-22(38)21(37)23(42-27)26(39)31-18-5-6-18/h15-18,21-23,27,37-38H,3,5-14H2,1H3,(H,31,39)(H2,29,32,33).

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

(1-methylpyrrolidin-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 582.66 g/mol, XLogP of -0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrolidin-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 42642061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).