[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate

C22H36N6O4 — CID 66776326

IUPAC[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCCCCCC(=O)OCC(CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C22H36N6O4/c1-4-6-7-8-18(29)32-13-16(9-10-31-21(30)19(23)15(3)5-2)12-28-14-26-17-11-25-22(24)27-20(17)28/h11,14-16,19H,4-10,12-13,23H2,1-3H3,(H2,24,25,27)/t15-,16?,19-/m0/s1
InChIKeyPKYRFFYTQPBUGV-QLYZIHHJSA-N
MW448.57 g/mol
LogP2.45
Rot. Bonds14

About [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate

[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate (PubChem CID 66776326) has the molecular formula C22H36N6O4 and a molecular weight of 448.57 g/mol. Its IUPAC name is [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
PubChem CID66776326
Molecular FormulaC22H36N6O4
Molecular Weight448.57 g/mol
Exact Mass448.28
IUPAC Name[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
SMILESCCCCCC(=O)OCC(CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C22H36N6O4/c1-4-6-7-8-18(29)32-13-16(9-10-31-21(30)19(23)15(3)5-2)12-28-14-26-17-11-25-22(24)27-20(17)28/h11,14-16,19H,4-10,12-13,23H2,1-3H3,(H2,24,25,27)/t15-,16?,19-/m0/s1
InChIKeyPKYRFFYTQPBUGV-QLYZIHHJSA-N
XLogP2.45
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] icosanoate
CID 54068668
[4-[(2S,3S)-2-amino-3-methylpentanoyl]oxy-2-[(2-aminopurin-9-yl)methyl]butyl] hexadec-9-enoate
CID 66776264
[(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
[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
CID 54018257
[(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)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
CID 66776165
[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
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] octadecanoate
CID 135423395
[(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-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate?
The IUPAC name of [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate (CID 66776326) is [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate.
What is the SMILES notation for [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate?
The canonical SMILES for [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate is CCCCCC(=O)OCC(CCOC(=O)[C@@H](N)[C@@H](C)CC)Cn1cnc2cnc(N)nc21.
What is the InChIKey of [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate?
The InChIKey is PKYRFFYTQPBUGV-QLYZIHHJSA-N. The full InChI is InChI=1S/C22H36N6O4/c1-4-6-7-8-18(29)32-13-16(9-10-31-21(30)19(23)15(3)5-2)12-28-14-26-17-11-25-22(24)27-20(17)28/h11,14-16,19H,4-10,12-13,23H2,1-3H3,(H2,24,25,27)/t15-,16?,19-/m0/s1.
What are the key properties of [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate?
[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate has a molecular weight of 448.57 g/mol, XLogP of 2.45, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate is sourced from PubChem (CID 66776326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).