4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C10H12N4O3 — CID 78372547

IUPAC4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)O1
InChIInChI=1S/C10H12N4O3/c1-4-5(2)17-10-11-7-6(14(4)10)8(15)12-9(16)13(7)3/h6-7H,1-3H3,(H,12,15,16)
InChIKeyNQDSOQQGSZHBTC-UHFFFAOYSA-N
MW236.23 g/mol
LogP-0.18
Rot. Bonds

About 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 78372547) has the molecular formula C10H12N4O3 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID78372547
Molecular FormulaC10H12N4O3
Molecular Weight236.23 g/mol
Exact Mass236.09
IUPAC Name4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)O1
InChIInChI=1S/C10H12N4O3/c1-4-5(2)17-10-11-7-6(14(4)10)8(15)12-9(16)13(7)3/h6-7H,1-3H3,(H,12,15,16)
InChIKeyNQDSOQQGSZHBTC-UHFFFAOYSA-N
XLogP-0.18
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
6-(2-Chloroethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280249
6-(3-Ethoxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280902
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924
6-Hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280926
7-Tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73281180
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273
4,7,8-Trimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327754
8-(2-bromoethyl)-1,6,7-trimethyl-1H,2H,3H,4H,8H-imidazo[1,2-g]purine-2,4-dione
CID 73435378
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
6-Butan-2-yl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74476857

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 78372547) is 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)O1.
What is the InChIKey of 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is NQDSOQQGSZHBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O3/c1-4-5(2)17-10-11-7-6(14(4)10)8(15)12-9(16)13(7)3/h6-7H,1-3H3,(H,12,15,16).
What are the key properties of 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 236.23 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 78372547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).