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

C33H56N6O5 — CID 136630156

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

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate (PubChem CID 136630156) has the molecular formula C33H56N6O5 and a molecular weight of 616.85 g/mol. Its IUPAC name is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate.

Molecular Properties

• Compound Name: [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
• PubChem CID: 136630156
• Molecular Formula: C33H56N6O5
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.43
• IUPAC Name: [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
• SMILES: CCCCCCCCCCCC=CCCCCC(=O)OCC[C@@H](COC(=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)43-21-20-26(23-44-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h14-15,24-26,28H,4-13,16-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1
• InChIKey: LJSPEZTWWTTXMN-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 [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate?

The IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate (CID 136630156) is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate.

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

The canonical SMILES for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate is CCCCCCCCCCCC=CCCCCC(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21.

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

The InChIKey is LJSPEZTWWTTXMN-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)43-21-20-26(23-44-32(42)28(34)25(2)3)22-39-24-36-29-30(39)37-33(35)38-31(29)41/h14-15,24-26,28H,4-13,16-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1.

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

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-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 [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate is sourced from PubChem (CID 136630156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).