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

C14H22N4O5S — CID 54003857

IUPAC[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
SMILESC[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OS(C)(=O)=O
InChIInChI=1S/C14H22N4O5S/c1-10(23-24(4,21)22)7-5-6-8-18-13(19)11-12(15-9-16(11)2)17(3)14(18)20/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyKNLXCULOKLRPLG-JTQLQIEISA-N
MW358.42 g/mol
LogP-0.03
Rot. Bonds7

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

[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate (PubChem CID 54003857) has the molecular formula C14H22N4O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
PubChem CID54003857
Molecular FormulaC14H22N4O5S
Molecular Weight358.42 g/mol
Exact Mass358.13
IUPAC Name[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate
SMILESC[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OS(C)(=O)=O
InChIInChI=1S/C14H22N4O5S/c1-10(23-24(4,21)22)7-5-6-8-18-13(19)11-12(15-9-16(11)2)17(3)14(18)20/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyKNLXCULOKLRPLG-JTQLQIEISA-N
XLogP-0.03
TPSA105.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', '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
3,7-dimethyl-1-(5-trimethylsilyloxyhexyl)purine-2,6-dione
CID 525001
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-amino-3-methylbutanoate
CID 10068289
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
[(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
methyl 2-[6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl]prop-2-enoate
CID 18975592
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate?
The IUPAC name of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate (CID 54003857) is [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate.
What is the SMILES notation for [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate?
The canonical SMILES for [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate is C[C@@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OS(C)(=O)=O.
What is the InChIKey of [(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate?
The InChIKey is KNLXCULOKLRPLG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4O5S/c1-10(23-24(4,21)22)7-5-6-8-18-13(19)11-12(15-9-16(11)2)17(3)14(18)20/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] methanesulfonate?
[(2S)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] methanesulfonate has a molecular weight of 358.42 g/mol, XLogP of -0.03, 7 rotatable bonds, 0 hydrogen bond donors, and 9 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] methanesulfonate is sourced from PubChem (CID 54003857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).