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

C16H15N5O3 — CID 3070025

IUPAC6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n(CCO)c(-c3ccccc3)cn21
InChIInChI=1S/C16H15N5O3/c1-19-13-12(14(23)18-16(19)24)21-9-11(10-5-3-2-4-6-10)20(7-8-22)15(21)17-13/h2-6,9,22H,7-8H2,1H3,(H,18,23,24)
InChIKeyXKCQSTJEMJCXLQ-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.34
Rot. Bonds3

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

6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3070025) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3070025
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n(CCO)c(-c3ccccc3)cn21
InChIInChI=1S/C16H15N5O3/c1-19-13-12(14(23)18-16(19)24)21-9-11(10-5-3-2-4-6-10)20(7-8-22)15(21)17-13/h2-6,9,22H,7-8H2,1H3,(H,18,23,24)
InChIKeyXKCQSTJEMJCXLQ-UHFFFAOYSA-N
XLogP0.34
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.34
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-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 3070025) is 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)[nH]c(=O)c2c1nc1n(CCO)c(-c3ccccc3)cn21.
What is the InChIKey of 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XKCQSTJEMJCXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-19-13-12(14(23)18-16(19)24)21-9-11(10-5-3-2-4-6-10)20(7-8-22)15(21)17-13/h2-6,9,22H,7-8H2,1H3,(H,18,23,24).
What are the key properties of 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 325.33 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3070025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).