1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione

C10H12N4O3 — CID 21195478

IUPAC1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
SMILESCC(C)C(=O)n1c(=O)n(C)c(=O)c2[nH]cnc21
InChIInChI=1S/C10H12N4O3/c1-5(2)8(15)14-7-6(11-4-12-7)9(16)13(3)10(14)17/h4-5H,1-3H3,(H,11,12)
InChIKeyOPSKDHPDYWSENB-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.28
Rot. Bonds1

About 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione

1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione (PubChem CID 21195478) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
PubChem CID21195478
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione
SMILESCC(C)C(=O)n1c(=O)n(C)c(=O)c2[nH]cnc21
InChIInChI=1S/C10H12N4O3/c1-5(2)8(15)14-7-6(11-4-12-7)9(16)13(3)10(14)17/h4-5H,1-3H3,(H,11,12)
InChIKeyOPSKDHPDYWSENB-UHFFFAOYSA-N
XLogP-0.28
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione?
The IUPAC name of 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione (CID 21195478) is 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione is CC(C)C(=O)n1c(=O)n(C)c(=O)c2[nH]cnc21.
What is the InChIKey of 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione?
The InChIKey is OPSKDHPDYWSENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-5(2)8(15)14-7-6(11-4-12-7)9(16)13(3)10(14)17/h4-5H,1-3H3,(H,11,12).
What are the key properties of 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione?
1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione has a molecular weight of 236.23 g/mol, XLogP of -0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropanoyl)-7H-purine-2,6-dione is sourced from PubChem (CID 21195478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).