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

C21H26N4O4 — CID 58710693

IUPAC6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C21H26N4O4/c1-14-9-5-6-11-16(14)20(27)29-15(2)10-7-8-12-25-19(26)17-18(22-13-23(17)3)24(4)21(25)28/h5-6,9,11,13,15H,7-8,10,12H2,1-4H3
InChIKeyMLMUWMOVNMCJDD-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.16
Rot. Bonds7

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

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate (PubChem CID 58710693) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate.

Molecular Properties

Compound Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
PubChem CID58710693
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C21H26N4O4/c1-14-9-5-6-11-16(14)20(27)29-15(2)10-7-8-12-25-19(26)17-18(22-13-23(17)3)24(4)21(25)28/h5-6,9,11,13,15H,7-8,10,12H2,1-4H3
InChIKeyMLMUWMOVNMCJDD-UHFFFAOYSA-N
XLogP2.16
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methylbenzoate with MolForge

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Related Compounds

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
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
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-(2-ethyl-2-methylhydrazinyl)-4-oxobutanoate
CID 54093198
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
CID 18085231
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,5-dimethylbenzoate
CID 18085225
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
The IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate (CID 58710693) is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate.
What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate is Cc1ccccc1C(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
The InChIKey is MLMUWMOVNMCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-14-9-5-6-11-16(14)20(27)29-15(2)10-7-8-12-25-19(26)17-18(22-13-23(17)3)24(4)21(25)28/h5-6,9,11,13,15H,7-8,10,12H2,1-4H3.
What are the key properties of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate?
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate has a molecular weight of 398.46 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-methylbenzoate is sourced from PubChem (CID 58710693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).