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

C33H58N6O4 — CID 66775381

IUPAC[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C33H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)42-21-20-27(24-43-32(41)30(34)26(2)3)23-39-25-37-28-22-36-33(35)38-31(28)39/h22,25-27,30H,4-21,23-24,34H2,1-3H3,(H2,35,36,38)/t27?,30-/m0/s1
InChIKeyOLNSWMQGJWSLGE-MILIPEGGSA-N
MW602.87 g/mol
LogP6.75
Rot. Bonds25

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

[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate (PubChem CID 66775381) has the molecular formula C33H58N6O4 and a molecular weight of 602.87 g/mol. Its IUPAC name is [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate.

Molecular Properties

Compound Name[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
PubChem CID66775381
Molecular FormulaC33H58N6O4
Molecular Weight602.87 g/mol
Exact Mass602.45
IUPAC Name[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCC(COC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C33H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)42-21-20-27(24-43-32(41)30(34)26(2)3)23-39-25-37-28-22-36-33(35)38-31(28)39/h22,25-27,30H,4-21,23-24,34H2,1-3H3,(H2,35,36,38)/t27?,30-/m0/s1
InChIKeyOLNSWMQGJWSLGE-MILIPEGGSA-N
XLogP6.75
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
CID 54426242
[(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 [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate?
The IUPAC name of [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate (CID 66775381) is [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate.
What is the SMILES notation for [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate?
The canonical SMILES for [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=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] octadecanoate?
The InChIKey is OLNSWMQGJWSLGE-MILIPEGGSA-N. The full InChI is InChI=1S/C33H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(40)42-21-20-27(24-43-32(41)30(34)26(2)3)23-39-25-37-28-22-36-33(35)38-31(28)39/h22,25-27,30H,4-21,23-24,34H2,1-3H3,(H2,35,36,38)/t27?,30-/m0/s1.
What are the key properties of [3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate?
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate has a molecular weight of 602.87 g/mol, XLogP of 6.75, 25 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] octadecanoate is sourced from PubChem (CID 66775381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).