1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione

C17H26N4O4 — CID 58164568

IUPAC1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
SMILESCC(=O)CCc1nc2c(c(=O)n(CCCC[C@@H](C)O)c(=O)n2C)n1C
InChIInChI=1S/C17H26N4O4/c1-11(22)7-5-6-10-21-16(24)14-15(20(4)17(21)25)18-13(19(14)3)9-8-12(2)23/h11,22H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyWVPPWIUCHSQKFO-LLVKDONJSA-N
MW350.42 g/mol
LogP0.51
Rot. Bonds8

About 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione

1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione (PubChem CID 58164568) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione.

Molecular Properties

Compound Name1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
PubChem CID58164568
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
SMILESCC(=O)CCc1nc2c(c(=O)n(CCCC[C@@H](C)O)c(=O)n2C)n1C
InChIInChI=1S/C17H26N4O4/c1-11(22)7-5-6-10-21-16(24)14-15(20(4)17(21)25)18-13(19(14)3)9-8-12(2)23/h11,22H,5-10H2,1-4H3/t11-/m1/s1
InChIKeyWVPPWIUCHSQKFO-LLVKDONJSA-N
XLogP0.51
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-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

6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 10150076
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
6-(5-hydroxyhexyl)-4-methyl-[1,2,5]thiadiazolo[3,4-d]pyrimidine-5,7-dione
CID 23516891
8-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 11576919
8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
8-[(3-fluorophenyl)methylamino]-1-(5-hydroxyhexyl)-3,7-dimethylpurine-2,6-dione
CID 24816082
8-(2-chloroethylsulfanyl)-7-(ethoxymethyl)-1-[(5R)-5-hydroxyhexyl]-3-methylpurine-2,6-dione
CID 69153971
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
1-(5-hydroxyhexyl)-3,7-bis(trideuteriomethyl)purine-2,6-dione;hydrochloride
CID 172653196
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
1-(5-deuterio-5-hydroxyhexyl)-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5R)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;1-[(5S)-5-deuterio-5-hydroxyhexyl]-3-methyl-7-(trideuteriomethyl)purine-2,6-dione;ethanol;methane;3-methyl-1-(5-oxohexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 159843396
3,8-dimethyl-1-(4,4,5-trideuterio-5-hydroxyhexyl)-7-(trideuteriomethyl)purine-2,6-dione
CID 58172441

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione?
The IUPAC name of 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione (CID 58164568) is 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione.
What is the SMILES notation for 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione?
The canonical SMILES for 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione is CC(=O)CCc1nc2c(c(=O)n(CCCC[C@@H](C)O)c(=O)n2C)n1C.
What is the InChIKey of 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione?
The InChIKey is WVPPWIUCHSQKFO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-11(22)7-5-6-10-21-16(24)14-15(20(4)17(21)25)18-13(19(14)3)9-8-12(2)23/h11,22H,5-10H2,1-4H3/t11-/m1/s1.
What are the key properties of 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione?
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione has a molecular weight of 350.42 g/mol, XLogP of 0.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione is sourced from PubChem (CID 58164568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).