[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate

C15H22N4O4 — CID 71312941

IUPAC[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C15H22N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyNLTCMPQBQCXKHK-JTQLQIEISA-N
MW322.37 g/mol
LogP0.56
Rot. Bonds6

About [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate (PubChem CID 71312941) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
PubChem CID71312941
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C15H22N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyNLTCMPQBQCXKHK-JTQLQIEISA-N
XLogP0.56
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
CID 54003857
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
[1-bromo-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecan-2-yl] acetate
CID 23287941
[(2R)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] 4-hydroxybenzoate
CID 23519623
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
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

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate?
The IUPAC name of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate (CID 71312941) is [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate.
What is the SMILES notation for [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate?
The canonical SMILES for [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate is CC(=O)O[C@@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate?
The InChIKey is NLTCMPQBQCXKHK-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N4O4/c1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22/h9-10H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate?
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate has a molecular weight of 322.37 g/mol, XLogP of 0.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] acetate is sourced from PubChem (CID 71312941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).