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

C11H13N5O3 — CID 3069974

IUPAC6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCO
InChIInChI=1S/C11H13N5O3/c1-6-5-16-7-8(12-10(16)15(6)3-4-17)14(2)11(19)13-9(7)18/h5,17H,3-4H2,1-2H3,(H,13,18,19)
InChIKeyORILDYLJKFGUJX-UHFFFAOYSA-N
MW263.26 g/mol
LogP-1.02
Rot. Bonds2

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

6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3069974) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3069974
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC Name6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCO
InChIInChI=1S/C11H13N5O3/c1-6-5-16-7-8(12-10(16)15(6)3-4-17)14(2)11(19)13-9(7)18/h5,17H,3-4H2,1-2H3,(H,13,18,19)
InChIKeyORILDYLJKFGUJX-UHFFFAOYSA-N
XLogP-1.02
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 3069974) is 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCO.
What is the InChIKey of 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ORILDYLJKFGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-6-5-16-7-8(12-10(16)15(6)3-4-17)14(2)11(19)13-9(7)18/h5,17H,3-4H2,1-2H3,(H,13,18,19).
What are the key properties of 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 263.26 g/mol, XLogP of -1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3069974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).