4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione

C9H8N4O3 — CID 4972760

IUPAC4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)o1
InChIInChI=1S/C9H8N4O3/c1-4-3-13-5-6(10-9(13)16-4)12(2)8(15)11-7(5)14/h3H,1-2H3,(H,11,14,15)
InChIKeyPKMWGPVJJVDQSB-UHFFFAOYSA-N
MW220.19 g/mol
LogP-0.22
Rot. Bonds

About 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione

4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 4972760) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID4972760
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Name4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)o1
InChIInChI=1S/C9H8N4O3/c1-4-3-13-5-6(10-9(13)16-4)12(2)8(15)11-7(5)14/h3H,1-2H3,(H,11,14,15)
InChIKeyPKMWGPVJJVDQSB-UHFFFAOYSA-N
XLogP-0.22
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 4972760) is 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)o1.
What is the InChIKey of 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is PKMWGPVJJVDQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-4-3-13-5-6(10-9(13)16-4)12(2)8(15)11-7(5)14/h3H,1-2H3,(H,11,14,15).
What are the key properties of 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 220.19 g/mol, XLogP of -0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 4972760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).