[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate

C35H62N6O4 — CID 54140644

About [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate (PubChem CID 54140644) has the molecular formula C35H62N6O4 and a molecular weight of 630.92 g/mol. Its IUPAC name is [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate.

Molecular Properties

• Compound Name: [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
• PubChem CID: 54140644
• Molecular Formula: C35H62N6O4
• Molecular Weight: 630.92 g/mol
• Exact Mass: 630.48
• IUPAC Name: [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OCCC(CCn1cnc2cnc(N)nc21)OC(=O)[C@@H](N)C(C)C
• InChI: InChI=1S/C35H62N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(42)44-25-23-29(45-34(43)32(36)28(2)3)22-24-41-27-39-30-26-38-35(37)40-33(30)41/h26-29,32H,4-25,36H2,1-3H3,(H2,37,38,40)/t29?,32-/m0/s1
• InChIKey: OAWABEMSJZCUSI-VQSVVBPOSA-N
• XLogP: 7.67
• TPSA: 148.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.92
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate?

The IUPAC name of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate (CID 54140644) is [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate.

What is the SMILES notation for [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate?

The canonical SMILES for [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OCCC(CCn1cnc2cnc(N)nc21)OC(=O)[C@@H](N)C(C)C.

What is the InChIKey of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate?

The InChIKey is OAWABEMSJZCUSI-VQSVVBPOSA-N. The full InChI is InChI=1S/C35H62N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(42)44-25-23-29(45-34(43)32(36)28(2)3)22-24-41-27-39-30-26-38-35(37)40-33(30)41/h26-29,32H,4-25,36H2,1-3H3,(H2,37,38,40)/t29?,32-/m0/s1.

What are the key properties of [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate?

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate has a molecular weight of 630.92 g/mol, XLogP of 7.67, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate is sourced from PubChem (CID 54140644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).