6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione

C20H21N5O3 — CID 17486426

IUPAC6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-11(2)10-23-18(27)16-17(22(5)20(23)28)21-19-24(12(3)13(4)25(16)19)14-8-6-7-9-15(14)26/h6-9,26H,1,10H2,2-5H3
InChIKeyVCDGSNSNLBEOMU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.04
Rot. Bonds3

About 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione

6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 17486426) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID17486426
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-11(2)10-23-18(27)16-17(22(5)20(23)28)21-19-24(12(3)13(4)25(16)19)14-8-6-7-9-15(14)26/h6-9,26H,1,10H2,2-5H3
InChIKeyVCDGSNSNLBEOMU-UHFFFAOYSA-N
XLogP2.04
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione (CID 17486426) is 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is VCDGSNSNLBEOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-11(2)10-23-18(27)16-17(22(5)20(23)28)21-19-24(12(3)13(4)25(16)19)14-8-6-7-9-15(14)26/h6-9,26H,1,10H2,2-5H3.
What are the key properties of 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione?
6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 379.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 17486426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).