[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate

C14H16N6O5S — CID 135325090

IUPAC[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate
SMILESCn1cnc2ncn(Cc3nc(C4CC(OS(C)(=O)=O)C4)no3)c(=O)c21
InChIInChI=1S/C14H16N6O5S/c1-19-6-15-13-11(19)14(21)20(7-16-13)5-10-17-12(18-24-10)8-3-9(4-8)25-26(2,22)23/h6-9H,3-5H2,1-2H3
InChIKeyWNHURJQDZFFGDF-UHFFFAOYSA-N
MW380.39 g/mol
LogP-0.22
Rot. Bonds5

About [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate

[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate (PubChem CID 135325090) has the molecular formula C14H16N6O5S and a molecular weight of 380.39 g/mol. Its IUPAC name is [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate.

Molecular Properties

Compound Name[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate
PubChem CID135325090
Molecular FormulaC14H16N6O5S
Molecular Weight380.39 g/mol
Exact Mass380.09
IUPAC Name[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate
SMILESCn1cnc2ncn(Cc3nc(C4CC(OS(C)(=O)=O)C4)no3)c(=O)c21
InChIInChI=1S/C14H16N6O5S/c1-19-6-15-13-11(19)14(21)20(7-16-13)5-10-17-12(18-24-10)8-3-9(4-8)25-26(2,22)23/h6-9H,3-5H2,1-2H3
InChIKeyWNHURJQDZFFGDF-UHFFFAOYSA-N
XLogP-0.22
TPSA135.00 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate?
The IUPAC name of [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate (CID 135325090) is [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate.
What is the SMILES notation for [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate?
The canonical SMILES for [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate is Cn1cnc2ncn(Cc3nc(C4CC(OS(C)(=O)=O)C4)no3)c(=O)c21.
What is the InChIKey of [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate?
The InChIKey is WNHURJQDZFFGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5S/c1-19-6-15-13-11(19)14(21)20(7-16-13)5-10-17-12(18-24-10)8-3-9(4-8)25-26(2,22)23/h6-9H,3-5H2,1-2H3.
What are the key properties of [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate?
[3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate has a molecular weight of 380.39 g/mol, XLogP of -0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutyl] methanesulfonate is sourced from PubChem (CID 135325090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).