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

C12H17N5O3 — CID 78372156

IUPAC6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCO
InChIInChI=1S/C12H17N5O3/c1-6-7(2)17-8-9(13-11(17)16(6)4-5-18)15(3)12(20)14-10(8)19/h8-9,18H,4-5H2,1-3H3,(H,14,19,20)
InChIKeyYJXNXPRUCOWPLN-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.91
Rot. Bonds2

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

6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78372156) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78372156
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCO
InChIInChI=1S/C12H17N5O3/c1-6-7(2)17-8-9(13-11(17)16(6)4-5-18)15(3)12(20)14-10(8)19/h8-9,18H,4-5H2,1-3H3,(H,14,19,20)
InChIKeyYJXNXPRUCOWPLN-UHFFFAOYSA-N
XLogP-0.91
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-(2-hydroxyethyl)propanamide
CID 136477518
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[2-(2-hydroxyethylamino)ethyl]propanamide
CID 136477555
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
Ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 73280503
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
6-[2-(4-Ethylpiperazin-1-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284273
6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284275
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78372156) is 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CCO.
What is the InChIKey of 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YJXNXPRUCOWPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-6-7(2)17-8-9(13-11(17)16(6)4-5-18)15(3)12(20)14-10(8)19/h8-9,18H,4-5H2,1-3H3,(H,14,19,20).
What are the key properties of 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 279.30 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78372156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).