methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate

C18H26N4O5 — CID 18975592

IUPACmethyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
SMILESC=C(COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)OC
InChIInChI=1S/C18H26N4O5/c1-12(17(24)26-5)10-27-13(2)8-6-7-9-22-16(23)14-15(19-11-20(14)3)21(4)18(22)25/h11,13H,1,6-10H2,2-5H3
InChIKeyNHHYHZFSSYHDEH-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.74
Rot. Bonds9

About methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate

methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate (PubChem CID 18975592) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
PubChem CID18975592
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Namemethyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
SMILESC=C(COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)OC
InChIInChI=1S/C18H26N4O5/c1-12(17(24)26-5)10-27-13(2)8-6-7-9-22-16(23)14-15(19-11-20(14)3)21(4)18(22)25/h11,13H,1,6-10H2,2-5H3
InChIKeyNHHYHZFSSYHDEH-UHFFFAOYSA-N
XLogP0.74
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate 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
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
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 4-(2-ethyl-2-methylhydrazinyl)-4-oxobutanoate
CID 54093198

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate?
The IUPAC name of methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate (CID 18975592) is methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate?
The canonical SMILES for methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate is C=C(COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(=O)OC.
What is the InChIKey of methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate?
The InChIKey is NHHYHZFSSYHDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-12(17(24)26-5)10-27-13(2)8-6-7-9-22-16(23)14-15(19-11-20(14)3)21(4)18(22)25/h11,13H,1,6-10H2,2-5H3.
What are the key properties of methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate?
methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate has a molecular weight of 378.43 g/mol, XLogP of 0.74, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate is sourced from PubChem (CID 18975592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).