8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

C23H42N6O6 — CID 11576919

IUPAC8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CCCCn1c(=O)c2c(nc(NCCCOCCOCCOCCCN)n2C)n(C)c1=O
InChIInChI=1S/C23H42N6O6/c1-18(30)8-4-5-11-29-21(31)19-20(28(3)23(29)32)26-22(27(19)2)25-10-7-13-34-15-17-35-16-14-33-12-6-9-24/h18,30H,4-17,24H2,1-3H3,(H,25,26)
InChIKeyAQIZASVHWRJELP-UHFFFAOYSA-N
MW498.63 g/mol
LogP0.19
Rot. Bonds19

About 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione

8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 11576919) has the molecular formula C23H42N6O6 and a molecular weight of 498.63 g/mol. Its IUPAC name is 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
PubChem CID11576919
Molecular FormulaC23H42N6O6
Molecular Weight498.63 g/mol
Exact Mass498.32
IUPAC Name8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
SMILESCC(O)CCCCn1c(=O)c2c(nc(NCCCOCCOCCOCCCN)n2C)n(C)c1=O
InChIInChI=1S/C23H42N6O6/c1-18(30)8-4-5-11-29-21(31)19-20(28(3)23(29)32)26-22(27(19)2)25-10-7-13-34-15-17-35-16-14-33-12-6-9-24/h18,30H,4-17,24H2,1-3H3,(H,25,26)
InChIKeyAQIZASVHWRJELP-UHFFFAOYSA-N
XLogP0.19
TPSA147.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 24816082
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
1-ethyl-3,7-dimethyl-8-(pentylamino)purine-2,6-dione
CID 45496891
8-(3-aminopropylamino)-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione
CID 82463911
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 10150076
8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
CID 69153971
1-[(4-chlorophenyl)methyl]-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
CID 1107323
8-(2-aminoethylamino)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463924
8-(2-aminoethylamino)-1-ethyl-3-(2-methoxyethyl)-7-methylpurine-2,6-dione
CID 82465055
6-(5-hydroxyhexyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
CID 23516891
6-[7-(ethoxymethyl)-3-methyl-8-(methylamino)-2,6-dioxopurin-1-yl]hexan-2-yl acetate
CID 22499073

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione (CID 11576919) is 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione is CC(O)CCCCn1c(=O)c2c(nc(NCCCOCCOCCOCCCN)n2C)n(C)c1=O.
What is the InChIKey of 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
The InChIKey is AQIZASVHWRJELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6O6/c1-18(30)8-4-5-11-29-21(31)19-20(28(3)23(29)32)26-22(27(19)2)25-10-7-13-34-15-17-35-16-14-33-12-6-9-24/h18,30H,4-17,24H2,1-3H3,(H,25,26).
What are the key properties of 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione?
8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 498.63 g/mol, XLogP of 0.19, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 11576919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).