3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione

C10H10N6O4 — CID 70395076

IUPAC3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione
SMILESCc1nc(Cn2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3C)no1
InChIInChI=1S/C10H10N6O4/c1-4-11-5(14-20-4)3-16-6-7(12-10(16)19)15(2)9(18)13-8(6)17/h3H2,1-2H3,(H,12,19)(H,13,17,18)
InChIKeyQOFZRZRMAWVHEI-UHFFFAOYSA-N
MW278.23 g/mol
LogP-1.54
Rot. Bonds2

About 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione

3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione (PubChem CID 70395076) has the molecular formula C10H10N6O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione
PubChem CID70395076
Molecular FormulaC10H10N6O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione
SMILESCc1nc(Cn2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3C)no1
InChIInChI=1S/C10H10N6O4/c1-4-11-5(14-20-4)3-16-6-7(12-10(16)19)15(2)9(18)13-8(6)17/h3H2,1-2H3,(H,12,19)(H,13,17,18)
InChIKeyQOFZRZRMAWVHEI-UHFFFAOYSA-N
XLogP-1.54
TPSA131.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione?
The IUPAC name of 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione (CID 70395076) is 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione.
What is the SMILES notation for 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione?
The canonical SMILES for 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione is Cc1nc(Cn2c(=O)[nH]c3c2c(=O)[nH]c(=O)n3C)no1.
What is the InChIKey of 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione?
The InChIKey is QOFZRZRMAWVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O4/c1-4-11-5(14-20-4)3-16-6-7(12-10(16)19)15(2)9(18)13-8(6)17/h3H2,1-2H3,(H,12,19)(H,13,17,18).
What are the key properties of 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione?
3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione has a molecular weight of 278.23 g/mol, XLogP of -1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-9H-purine-2,6,8-trione is sourced from PubChem (CID 70395076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).