4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione

C12H12N4O4 — CID 16810808

IUPAC4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O
InChIInChI=1S/C12H12N4O4/c1-6(17)4-16-10(18)8-9(14(3)12(16)19)13-11-15(8)5-7(2)20-11/h5H,4H2,1-3H3
InChIKeyOUFLBGPSVOPWMQ-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.16
Rot. Bonds2

About 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione

4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16810808) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16810808
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione
SMILESCC(=O)Cn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O
InChIInChI=1S/C12H12N4O4/c1-6(17)4-16-10(18)8-9(14(3)12(16)19)13-11-15(8)5-7(2)20-11/h5H,4H2,1-3H3
InChIKeyOUFLBGPSVOPWMQ-UHFFFAOYSA-N
XLogP-0.16
TPSA91.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione (CID 16810808) is 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione is CC(=O)Cn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O.
What is the InChIKey of 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is OUFLBGPSVOPWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-6(17)4-16-10(18)8-9(14(3)12(16)19)13-11-15(8)5-7(2)20-11/h5H,4H2,1-3H3.
What are the key properties of 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione?
4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 276.25 g/mol, XLogP of -0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(2-oxopropyl)purino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16810808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).