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

C23H38N6O4 — CID 54426242

IUPAC[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
SMILESCCCCCCCC(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C23H38N6O4/c1-4-5-6-7-8-9-19(30)32-11-10-17(14-33-22(31)20(24)16(2)3)13-29-15-27-18-12-26-23(25)28-21(18)29/h12,15-17,20H,4-11,13-14,24H2,1-3H3,(H2,25,26,28)/t17-,20+/m1/s1
InChIKeyWEGSDTZMPJSGHN-XLIONFOSSA-N
MW462.60 g/mol
LogP2.85
Rot. Bonds15

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

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate (PubChem CID 54426242) has the molecular formula C23H38N6O4 and a molecular weight of 462.60 g/mol. Its IUPAC name is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate.

Molecular Properties

Compound Name[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
PubChem CID54426242
Molecular FormulaC23H38N6O4
Molecular Weight462.60 g/mol
Exact Mass462.30
IUPAC Name[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
SMILESCCCCCCCC(=O)OCC[C@@H](COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C23H38N6O4/c1-4-5-6-7-8-9-19(30)32-11-10-17(14-33-22(31)20(24)16(2)3)13-29-15-27-18-12-26-23(25)28-21(18)29/h12,15-17,20H,4-11,13-14,24H2,1-3H3,(H2,25,26,28)/t17-,20+/m1/s1
InChIKeyWEGSDTZMPJSGHN-XLIONFOSSA-N
XLogP2.85
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
CID 66775381
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
CID 66775776
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] hexadec-9-enoate
CID 66776079
[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
CID 54068668
[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
CID 66776326
[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
CID 54018257
[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
CID 66776264
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
CID 54140644
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate
CID 66776147
[(2R)-4-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]butyl] octadec-9-enoate
CID 149431782

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate?
The IUPAC name of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate (CID 54426242) is [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate.
What is the SMILES notation for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate?
The canonical SMILES for [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is WEGSDTZMPJSGHN-XLIONFOSSA-N. The full InChI is InChI=1S/C23H38N6O4/c1-4-5-6-7-8-9-19(30)32-11-10-17(14-33-22(31)20(24)16(2)3)13-29-15-27-18-12-26-23(25)28-21(18)29/h12,15-17,20H,4-11,13-14,24H2,1-3H3,(H2,25,26,28)/t17-,20+/m1/s1.
What are the key properties of [(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate?
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate has a molecular weight of 462.60 g/mol, XLogP of 2.85, 15 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] octanoate is sourced from PubChem (CID 54426242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).