1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione

C18H22N4O5 — CID 135269371

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione
SMILESCc1cccc(COc2nc3c([nH]2)c(=O)n(CCOCCO)c(=O)n3C)c1
InChIInChI=1S/C18H22N4O5/c1-12-4-3-5-13(10-12)11-27-17-19-14-15(20-17)21(2)18(25)22(16(14)24)6-8-26-9-7-23/h3-5,10,23H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyOBUYRDLCKBZMHK-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.32
Rot. Bonds8

About 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione

1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione (PubChem CID 135269371) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione
PubChem CID135269371
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione
SMILESCc1cccc(COc2nc3c([nH]2)c(=O)n(CCOCCO)c(=O)n3C)c1
InChIInChI=1S/C18H22N4O5/c1-12-4-3-5-13(10-12)11-27-17-19-14-15(20-17)21(2)18(25)22(16(14)24)6-8-26-9-7-23/h3-5,10,23H,6-9,11H2,1-2H3,(H,19,20)
InChIKeyOBUYRDLCKBZMHK-UHFFFAOYSA-N
XLogP0.32
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione (CID 135269371) is 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione is Cc1cccc(COc2nc3c([nH]2)c(=O)n(CCOCCO)c(=O)n3C)c1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione?
The InChIKey is OBUYRDLCKBZMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-12-4-3-5-13(10-12)11-27-17-19-14-15(20-17)21(2)18(25)22(16(14)24)6-8-26-9-7-23/h3-5,10,23H,6-9,11H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione?
1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione has a molecular weight of 374.40 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-3-methyl-8-[(3-methylphenyl)methoxy]-7H-purine-2,6-dione is sourced from PubChem (CID 135269371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).