[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate

C31H52N6O4 — CID 66776079

About [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate

[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate (PubChem CID 66776079) has the molecular formula C31H52N6O4 and a molecular weight of 572.80 g/mol. Its IUPAC name is [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate.

Molecular Properties

• Compound Name: [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate
• PubChem CID: 66776079
• Molecular Formula: C31H52N6O4
• Molecular Weight: 572.80 g/mol
• Exact Mass: 572.41
• IUPAC Name: [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate
• SMILES: CCCCCCC=CCCCCCCCC(=O)OCCC(COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
• InChI: InChI=1S/C31H52N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)40-19-18-25(22-41-30(39)28(32)24(2)3)21-37-23-35-26-20-34-31(33)36-29(26)37/h9-10,20,23-25,28H,4-8,11-19,21-22,32H2,1-3H3,(H2,33,34,36)/t25?,28-/m0/s1
• InChIKey: KSIZLMOJQHIYKF-NMXAJACMSA-N
• XLogP: 5.74
• TPSA: 148.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.80
LogP ≤ 5	5.74
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 [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate?

The IUPAC name of [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate (CID 66776079) is [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate.

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

The canonical SMILES for [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate is CCCCCCC=CCCCCCCCC(=O)OCCC(COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21.

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

The InChIKey is KSIZLMOJQHIYKF-NMXAJACMSA-N. The full InChI is InChI=1S/C31H52N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(38)40-19-18-25(22-41-30(39)28(32)24(2)3)21-37-23-35-26-20-34-31(33)36-29(26)37/h9-10,20,23-25,28H,4-8,11-19,21-22,32H2,1-3H3,(H2,33,34,36)/t25?,28-/m0/s1.

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

[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate has a molecular weight of 572.80 g/mol, XLogP of 5.74, 22 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]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate is sourced from PubChem (CID 66776079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).