[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate

C36H64N6O4 — CID 54068668

About [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate

[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate (PubChem CID 54068668) has the molecular formula C36H64N6O4 and a molecular weight of 644.95 g/mol. Its IUPAC name is [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
• PubChem CID: 54068668
• Molecular Formula: C36H64N6O4
• Molecular Weight: 644.95 g/mol
• Exact Mass: 644.50
• IUPAC Name: [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21
• InChI: InChI=1S/C36H64N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(43)46-27-30(23-24-45-35(44)33(37)29(3)5-2)26-42-28-40-31-25-39-36(38)41-34(31)42/h25,28-30,33H,4-24,26-27,37H2,1-3H3,(H2,38,39,41)/t29-,30+,33-/m0/s1
• InChIKey: MEVQUWOCEJYRFB-VATRQPNGSA-N
• XLogP: 7.92
• TPSA: 148.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.95
LogP ≤ 5	7.92
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 [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate?

The IUPAC name of [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate (CID 54068668) is [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate.

What is the SMILES notation for [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate?

The canonical SMILES for [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21.

What is the InChIKey of [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate?

The InChIKey is MEVQUWOCEJYRFB-VATRQPNGSA-N. The full InChI is InChI=1S/C36H64N6O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(43)46-27-30(23-24-45-35(44)33(37)29(3)5-2)26-42-28-40-31-25-39-36(38)41-34(31)42/h25,28-30,33H,4-24,26-27,37H2,1-3H3,(H2,38,39,41)/t29-,30+,33-/m0/s1.

What are the key properties of [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate?

[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate has a molecular weight of 644.95 g/mol, XLogP of 7.92, 28 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate is sourced from PubChem (CID 54068668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).