[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate

C33H56N6O5 — CID 149431782

About [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate

[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate (PubChem CID 149431782) has the molecular formula C33H56N6O5 and a molecular weight of 616.85 g/mol. Its IUPAC name is [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
• PubChem CID: 149431782
• Molecular Formula: C33H56N6O5
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.43
• IUPAC Name: [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
• SMILES: CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C33H56N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h11-12,24-26,28H,4-10,13-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1
• InChIKey: VOJAEAXUDDNHIO-IAPPQJPRSA-N
• XLogP: 5.82
• TPSA: 168.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
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 [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate?

The IUPAC name of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate (CID 149431782) is [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate.

What is the SMILES notation for [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate?

The canonical SMILES for [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate?

The InChIKey is VOJAEAXUDDNHIO-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H56N6O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27(40)44-23-26(20-21-43-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h11-12,24-26,28H,4-10,13-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1.

What are the key properties of [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate?

[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate has a molecular weight of 616.85 g/mol, XLogP of 5.82, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate is sourced from PubChem (CID 149431782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).