7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione

C10H9ClN6O3 — CID 67824638

IUPAC7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(Cc3noc(CCl)n3)c2c1=O
InChIInChI=1S/C10H9ClN6O3/c1-16-9(18)7-8(14-10(16)19)12-4-17(7)3-5-13-6(2-11)20-15-5/h4H,2-3H2,1H3,(H,14,19)
InChIKeyRAKKYJDFQYHEAK-UHFFFAOYSA-N
MW296.67 g/mol
LogP-0.41
Rot. Bonds3

About 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione

7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione (PubChem CID 67824638) has the molecular formula C10H9ClN6O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione
PubChem CID67824638
Molecular FormulaC10H9ClN6O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2ncn(Cc3noc(CCl)n3)c2c1=O
InChIInChI=1S/C10H9ClN6O3/c1-16-9(18)7-8(14-10(16)19)12-4-17(7)3-5-13-6(2-11)20-15-5/h4H,2-3H2,1H3,(H,14,19)
InChIKeyRAKKYJDFQYHEAK-UHFFFAOYSA-N
XLogP-0.41
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-1-methyl-3H-purine-2,6-dione?
The IUPAC name of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione (CID 67824638) is 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione?
The canonical SMILES for 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione is Cn1c(=O)[nH]c2ncn(Cc3noc(CCl)n3)c2c1=O.
What is the InChIKey of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione?
The InChIKey is RAKKYJDFQYHEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN6O3/c1-16-9(18)7-8(14-10(16)19)12-4-17(7)3-5-13-6(2-11)20-15-5/h4H,2-3H2,1H3,(H,14,19).
What are the key properties of 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione?
7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione has a molecular weight of 296.67 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 67824638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).