[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate

C33H56N6O4 — CID 66775776

About [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate (PubChem CID 66775776) has the molecular formula C33H56N6O4 and a molecular weight of 600.85 g/mol. Its IUPAC name is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate.

Molecular Properties

• Compound Name: [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
• PubChem CID: 66775776
• Molecular Formula: C33H56N6O4
• Molecular Weight: 600.85 g/mol
• Exact Mass: 600.44
• IUPAC Name: [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
• InChI: InChI=1S/C33H56N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)42-21-20-27(24-43-32(41)30(34)26(2)3)23-39-25-37-28-22-36-33(35)38-31(28)39/h14-15,22,25-27,30H,4-13,16-21,23-24,34H2,1-3H3,(H2,35,36,38)/b15-14+/t27-,30+/m1/s1
• InChIKey: MIAWPKCOPQMDJN-XTBNNGNWSA-N
• XLogP: 6.52
• TPSA: 148.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.85
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate?

The IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate (CID 66775776) is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate.

What is the SMILES notation for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate?

The canonical SMILES for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate is CCCCCCCCCCC/C=C/CCCCC(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21.

What is the InChIKey of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate?

The InChIKey is MIAWPKCOPQMDJN-XTBNNGNWSA-N. The full InChI is InChI=1S/C33H56N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)42-21-20-27(24-43-32(41)30(34)26(2)3)23-39-25-37-28-22-36-33(35)38-31(28)39/h14-15,22,25-27,30H,4-13,16-21,23-24,34H2,1-3H3,(H2,35,36,38)/b15-14+/t27-,30+/m1/s1.

What are the key properties of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate?

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate has a molecular weight of 600.85 g/mol, XLogP of 6.52, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate is sourced from PubChem (CID 66775776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).