[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate

C34H58N6O4 — CID 70308302

IUPAC[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCC[C@H](Cn1cnc2cnc(N)nc21)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C34H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(41)43-23-22-28(44-33(42)31(35)27(2)3)25-40-26-38-29-24-37-34(36)39-32(29)40/h20-21,24,26-28,31H,4-19,22-23,25,35H2,1-3H3,(H2,36,37,39)/t28-,31+/m1/s1
InChIKeyDWBJPYOCPFFPIG-MVSFAKPFSA-N
MW614.88 g/mol
LogP7.05
Rot. Bonds25

About [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate

[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate (PubChem CID 70308302) has the molecular formula C34H58N6O4 and a molecular weight of 614.88 g/mol. Its IUPAC name is [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate.

Molecular Properties

Compound Name[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate
PubChem CID70308302
Molecular FormulaC34H58N6O4
Molecular Weight614.88 g/mol
Exact Mass614.45
IUPAC Name[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate
SMILESCCCCCCCCCCCCCCCCCC=CC(=O)OCC[C@H](Cn1cnc2cnc(N)nc21)OC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C34H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(41)43-23-22-28(44-33(42)31(35)27(2)3)25-40-26-38-29-24-37-34(36)39-32(29)40/h20-21,24,26-28,31H,4-19,22-23,25,35H2,1-3H3,(H2,36,37,39)/t28-,31+/m1/s1
InChIKeyDWBJPYOCPFFPIG-MVSFAKPFSA-N
XLogP7.05
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2-aminopurin-9-yl)methyl]-4-hydroxy-5-oxotetracos-15-enyl] (2S)-2-amino-3-methylbutanoate
CID 66776147
[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-aminopurin-9-yl)butyl] (E)-octadec-6-enoate
CID 66775776
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
CID 54426242
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
CID 66775381
[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
CID 66776264
[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
CID 54068668
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadec-6-enoate
CID 136630156
heptyl icos-2-enoate
CID 91580884
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate?
The IUPAC name of [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate (CID 70308302) is [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate.
What is the SMILES notation for [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate?
The canonical SMILES for [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate is CCCCCCCCCCCCCCCCCC=CC(=O)OCC[C@H](Cn1cnc2cnc(N)nc21)OC(=O)[C@@H](N)C(C)C.
What is the InChIKey of [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate?
The InChIKey is DWBJPYOCPFFPIG-MVSFAKPFSA-N. The full InChI is InChI=1S/C34H58N6O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30(41)43-23-22-28(44-33(42)31(35)27(2)3)25-40-26-38-29-24-37-34(36)39-32(29)40/h20-21,24,26-28,31H,4-19,22-23,25,35H2,1-3H3,(H2,36,37,39)/t28-,31+/m1/s1.
What are the key properties of [(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate?
[(3R)-3-[(2S)-2-amino-3-methylbutanoyl]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate has a molecular weight of 614.88 g/mol, XLogP of 7.05, 25 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]oxy-4-(2-aminopurin-9-yl)butyl] icos-2-enoate is sourced from PubChem (CID 70308302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).