7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

C25H37N5O5 — CID 54508381

IUPAC7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCOc1ccccc1OCC(O)CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H37N5O5/c1-4-5-6-9-15-34-20-11-7-8-12-21(20)35-17-19(31)16-26-13-10-14-30-18-27-23-22(30)24(32)29(3)25(33)28(23)2/h7-8,11-12,18-19,26,31H,4-6,9-10,13-17H2,1-3H3
InChIKeyYHIWKGNDNWZKCT-UHFFFAOYSA-N
MW487.60 g/mol
LogP1.81
Rot. Bonds15

About 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione

7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 54508381) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
PubChem CID54508381
Molecular FormulaC25H37N5O5
Molecular Weight487.60 g/mol
Exact Mass487.28
IUPAC Name7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
SMILESCCCCCCOc1ccccc1OCC(O)CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C25H37N5O5/c1-4-5-6-9-15-34-20-11-7-8-12-21(20)35-17-19(31)16-26-13-10-14-30-18-27-23-22(30)24(32)29(3)25(33)28(23)2/h7-8,11-12,18-19,26,31H,4-6,9-10,13-17H2,1-3H3
InChIKeyYHIWKGNDNWZKCT-UHFFFAOYSA-N
XLogP1.81
TPSA112.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

[2-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]phenyl] butanoate
CID 54441453
7-[3-[[3-(4-hexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54040893
N-[4-[3-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butylamino]-2-hydroxypropoxy]phenyl]acetamide
CID 110180994
7-[3-[[3-(3-cyclohexylphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 70605850
7-[2-[ethyl-[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
CID 21490694
7-(7-hydroxydecyl)-1,3-dimethylpurine-2,6-dione
CID 67820217
7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 21490670
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[(3R)-3-[[(2S)-2-hydroxy-3-[(2-methyl-1H-indol-4-yl)oxy]propyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 76971846
4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propoxy]-3-methoxybenzoic acid
CID 175110659
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732

Frequently Asked Questions

What is the IUPAC name of 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione (CID 54508381) is 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is CCCCCCOc1ccccc1OCC(O)CNCCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YHIWKGNDNWZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-4-5-6-9-15-34-20-11-7-8-12-21(20)35-17-19(31)16-26-13-10-14-30-18-27-23-22(30)24(32)29(3)25(33)28(23)2/h7-8,11-12,18-19,26,31H,4-6,9-10,13-17H2,1-3H3.
What are the key properties of 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione?
7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 487.60 g/mol, XLogP of 1.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[[3-(2-hexoxyphenoxy)-2-hydroxypropyl]amino]propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 54508381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).