4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C15H21N5O3 — CID 74680187

IUPAC4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC1CCCO1
InChIInChI=1S/C15H21N5O3/c1-8-9(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19(8)7-10-5-4-6-23-10/h10-12H,4-7H2,1-3H3,(H,17,21,22)
InChIKeyQSIQMDVTDPDNER-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.28
Rot. Bonds2

About 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 74680187) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID74680187
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC1CCCO1
InChIInChI=1S/C15H21N5O3/c1-8-9(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19(8)7-10-5-4-6-23-10/h10-12H,4-7H2,1-3H3,(H,17,21,22)
InChIKeyQSIQMDVTDPDNER-UHFFFAOYSA-N
XLogP0.28
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284275
4,7-Dimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74680115
6-(2-Methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369338

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 74680187) is 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC1CCCO1.
What is the InChIKey of 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is QSIQMDVTDPDNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-8-9(2)20-11-12(18(3)15(22)17-13(11)21)16-14(20)19(8)7-10-5-4-6-23-10/h10-12H,4-7H2,1-3H3,(H,17,21,22).
What are the key properties of 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 319.37 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-6-(oxolan-2-ylmethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 74680187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).