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

C33H58N6O5 — CID 135423395

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

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate (PubChem CID 135423395) has the molecular formula C33H58N6O5 and a molecular weight of 618.86 g/mol. Its IUPAC name is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate.

Molecular Properties

• Compound Name: [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
• PubChem CID: 135423395
• Molecular Formula: C33H58N6O5
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.45
• IUPAC Name: [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C33H58N6O5/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/h24-26,28H,4-23,34H2,1-3H3,(H3,35,37,38,41)/t26-,28+/m1/s1
• InChIKey: JWNMJTOKXBWOSA-IAPPQJPRSA-N
• XLogP: 6.04
• TPSA: 168.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
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 [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate?

The IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate (CID 135423395) is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate.

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

The canonical SMILES for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=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] octadecanoate?

The InChIKey is JWNMJTOKXBWOSA-IAPPQJPRSA-N. The full InChI is InChI=1S/C33H58N6O5/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/h24-26,28H,4-23,34H2,1-3H3,(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] octadecanoate?

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate has a molecular weight of 618.86 g/mol, XLogP of 6.04, 25 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] octadecanoate is sourced from PubChem (CID 135423395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).