8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C23H33N5O5 — CID 40589118

IUPAC8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C23H33N5O5/c1-5-6-7-8-13-24-22-25-20-19(21(30)27(3)23(31)26(20)2)28(22)14-16(29)15-33-18-11-9-17(32-4)10-12-18/h9-12,16,29H,5-8,13-15H2,1-4H3,(H,24,25)/t16-/m0/s1
InChIKeyLSAKZZYKWYIVPY-INIZCTEOSA-N
MW459.55 g/mol
LogP1.87
Rot. Bonds12

About 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 40589118) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID40589118
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1
InChIInChI=1S/C23H33N5O5/c1-5-6-7-8-13-24-22-25-20-19(21(30)27(3)23(31)26(20)2)28(22)14-16(29)15-33-18-11-9-17(32-4)10-12-18/h9-12,16,29H,5-8,13-15H2,1-4H3,(H,24,25)/t16-/m0/s1
InChIKeyLSAKZZYKWYIVPY-INIZCTEOSA-N
XLogP1.87
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione 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

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 4264621
8-(hexylamino)-7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 40637526
8-(butylamino)-7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 41475936
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(pentylamino)purine-2,6-dione
CID 41475588
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-8-(3-imidazol-1-ylpropylamino)-1,3-dimethylpurine-2,6-dione
CID 40615100
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
8-(butylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 40503441
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 41475899
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 41475940
7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-8-[[(2R)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 41475913
7-[(2R)-2-hydroxy-3-phenoxypropyl]-8-[[(2S)-2-hydroxypropyl]amino]-1,3-dimethylpurine-2,6-dione
CID 40692720

Frequently Asked Questions

What is the IUPAC name of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 40589118) is 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is CCCCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1.
What is the InChIKey of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LSAKZZYKWYIVPY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-5-6-7-8-13-24-22-25-20-19(21(30)27(3)23(31)26(20)2)28(22)14-16(29)15-33-18-11-9-17(32-4)10-12-18/h9-12,16,29H,5-8,13-15H2,1-4H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?
8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 1.87, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hexylamino)-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 40589118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).