[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate

C20H24N4O5 — CID 23519623

IUPAC[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C20H24N4O5/c1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28/h7-10,12-13,25H,4-6,11H2,1-3H3/t13-/m1/s1
InChIKeyOXQBGROSSORZIP-CYBMUJFWSA-N
MW400.44 g/mol
LogP1.56
Rot. Bonds7

About [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate

[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate (PubChem CID 23519623) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
PubChem CID23519623
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C20H24N4O5/c1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28/h7-10,12-13,25H,4-6,11H2,1-3H3/t13-/m1/s1
InChIKeyOXQBGROSSORZIP-CYBMUJFWSA-N
XLogP1.56
TPSA108.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
CID 71312941
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-amino-3-methylbutanoate
CID 10068289
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
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
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-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate?
The IUPAC name of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate (CID 23519623) is [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate is C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccc(O)cc1.
What is the InChIKey of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate?
The InChIKey is OXQBGROSSORZIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-13(29-19(27)14-7-9-15(25)10-8-14)6-4-5-11-24-18(26)16-17(21-12-22(16)2)23(3)20(24)28/h7-10,12-13,25H,4-6,11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate?
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate has a molecular weight of 400.44 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate is sourced from PubChem (CID 23519623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).