7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione

C10H11ClN6O3 — CID 67824643

IUPAC7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione
SMILESCN1CN(Cc2noc(CCl)n2)c2c1[nH]c(=O)[nH]c2=O
InChIInChI=1S/C10H11ClN6O3/c1-16-4-17(3-5-12-6(2-11)20-15-5)7-8(16)13-10(19)14-9(7)18/h2-4H2,1H3,(H2,13,14,18,19)
InChIKeyUWROCIWEXIMEEB-UHFFFAOYSA-N
MW298.69 g/mol
LogP-0.40
Rot. Bonds3

About 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione

7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione (PubChem CID 67824643) has the molecular formula C10H11ClN6O3 and a molecular weight of 298.69 g/mol. Its IUPAC name is 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione
PubChem CID67824643
Molecular FormulaC10H11ClN6O3
Molecular Weight298.69 g/mol
Exact Mass298.06
IUPAC Name7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione
SMILESCN1CN(Cc2noc(CCl)n2)c2c1[nH]c(=O)[nH]c2=O
InChIInChI=1S/C10H11ClN6O3/c1-16-4-17(3-5-12-6(2-11)20-15-5)7-8(16)13-10(19)14-9(7)18/h2-4H2,1H3,(H2,13,14,18,19)
InChIKeyUWROCIWEXIMEEB-UHFFFAOYSA-N
XLogP-0.40
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.69
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione?
The IUPAC name of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione (CID 67824643) is 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione.
What is the SMILES notation for 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione?
The canonical SMILES for 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione is CN1CN(Cc2noc(CCl)n2)c2c1[nH]c(=O)[nH]c2=O.
What is the InChIKey of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione?
The InChIKey is UWROCIWEXIMEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O3/c1-16-4-17(3-5-12-6(2-11)20-15-5)7-8(16)13-10(19)14-9(7)18/h2-4H2,1H3,(H2,13,14,18,19).
What are the key properties of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione?
7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione has a molecular weight of 298.69 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-9-methyl-3,8-dihydropurine-2,6-dione is sourced from PubChem (CID 67824643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).