6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate

C18H29N5O4 — CID 10068289

IUPAC6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(N)C(C)C
InChIInChI=1S/C18H29N5O4/c1-11(2)13(19)17(25)27-12(3)8-6-7-9-23-16(24)14-15(20-10-21(14)4)22(5)18(23)26/h10-13H,6-9,19H2,1-5H3
InChIKeyKJSPULYNSNFTGD-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.52
Rot. Bonds8

About 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate (PubChem CID 10068289) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
PubChem CID10068289
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
SMILESCC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(N)C(C)C
InChIInChI=1S/C18H29N5O4/c1-11(2)13(19)17(25)27-12(3)8-6-7-9-23-16(24)14-15(20-10-21(14)4)22(5)18(23)26/h10-13H,6-9,19H2,1-5H3
InChIKeyKJSPULYNSNFTGD-UHFFFAOYSA-N
XLogP0.52
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate 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

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-aminoacetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl (2S)-2-amino-3-methylbutanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl (2S,3S)-2-amino-3-methylpentanoate;4-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxy]-4-oxobutanoic acid;3,7-dimethyl-1-(5-phenylmethoxyhexyl)purine-2,6-dione
CID 161084247
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
CID 18975592
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-(2-ethyl-2-methylhydrazinyl)-4-oxobutanoate
CID 54093198
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate?
The IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate (CID 10068289) is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate.
What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate?
The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate is CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(N)C(C)C.
What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate?
The InChIKey is KJSPULYNSNFTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-11(2)13(19)17(25)27-12(3)8-6-7-9-23-16(24)14-15(20-10-21(14)4)22(5)18(23)26/h10-13H,6-9,19H2,1-5H3.
What are the key properties of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate?
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate has a molecular weight of 379.46 g/mol, XLogP of 0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate is sourced from PubChem (CID 10068289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).