[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate

C19H30N6O4 — CID 54018257

IUPAC[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
SMILESCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C19H30N6O4/c1-4-5-15(26)29-10-13(6-7-28-18(27)16(20)12(2)3)9-25-11-23-14-8-22-19(21)24-17(14)25/h8,11-13,16H,4-7,9-10,20H2,1-3H3,(H2,21,22,24)/t13-,16+/m1/s1
InChIKeyKXCNUMPXHMIVOF-CJNGLKHVSA-N
MW406.49 g/mol
LogP1.28
Rot. Bonds11

About [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate

[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 54018257) has the molecular formula C19H30N6O4 and a molecular weight of 406.49 g/mol. Its IUPAC name is [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
PubChem CID54018257
Molecular FormulaC19H30N6O4
Molecular Weight406.49 g/mol
Exact Mass406.23
IUPAC Name[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
SMILESCCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C19H30N6O4/c1-4-5-15(26)29-10-13(6-7-28-18(27)16(20)12(2)3)9-25-11-23-14-8-22-19(21)24-17(14)25/h8,11-13,16H,4-7,9-10,20H2,1-3H3,(H2,21,22,24)/t13-,16+/m1/s1
InChIKeyKXCNUMPXHMIVOF-CJNGLKHVSA-N
XLogP1.28
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate 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
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
CID 66775381
[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
CID 66776326
[(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-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
[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
CID 66776264
[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
CID 66776165
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-purin-9-ylbutyl] (2S)-2-amino-3-methylbutanoate
CID 11112596
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-5-(2-aminopurin-9-yl)pentyl] icosanoate
CID 54140644
[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-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate (CID 54018257) is [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate is CCCC(=O)OC[C@H](CCOC(=O)[C@@H](N)C(C)C)Cn1cnc2cnc(N)nc21.
What is the InChIKey of [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is KXCNUMPXHMIVOF-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H30N6O4/c1-4-5-15(26)29-10-13(6-7-28-18(27)16(20)12(2)3)9-25-11-23-14-8-22-19(21)24-17(14)25/h8,11-13,16H,4-7,9-10,20H2,1-3H3,(H2,21,22,24)/t13-,16+/m1/s1.
What are the key properties of [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate?
[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 406.49 g/mol, XLogP of 1.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 54018257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).