4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid

C18H20N4O5 — CID 90981981

IUPAC4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid
SMILESCc1cc2nc3[nH]c(=O)n(CCOCCCC(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C18H20N4O5/c1-10-8-12-13(9-11(10)2)20-16-15(19-12)17(25)22(18(26)21-16)5-7-27-6-3-4-14(23)24/h8-9H,3-7H2,1-2H3,(H,23,24)(H,20,21,26)
InChIKeyWRYLLCHPXNHVPA-UHFFFAOYSA-N
MW372.38 g/mol
LogP1.13
Rot. Bonds7

About 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid

4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid (PubChem CID 90981981) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid
PubChem CID90981981
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid
SMILESCc1cc2nc3[nH]c(=O)n(CCOCCCC(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C18H20N4O5/c1-10-8-12-13(9-11(10)2)20-16-15(19-12)17(25)22(18(26)21-16)5-7-27-6-3-4-14(23)24/h8-9H,3-7H2,1-2H3,(H,23,24)(H,20,21,26)
InChIKeyWRYLLCHPXNHVPA-UHFFFAOYSA-N
XLogP1.13
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid?
The IUPAC name of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid (CID 90981981) is 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid.
What is the SMILES notation for 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid?
The canonical SMILES for 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid is Cc1cc2nc3[nH]c(=O)n(CCOCCCC(=O)O)c(=O)c3nc2cc1C.
What is the InChIKey of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid?
The InChIKey is WRYLLCHPXNHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-10-8-12-13(9-11(10)2)20-16-15(19-12)17(25)22(18(26)21-16)5-7-27-6-3-4-14(23)24/h8-9H,3-7H2,1-2H3,(H,23,24)(H,20,21,26).
What are the key properties of 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid?
4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid has a molecular weight of 372.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)ethoxy]butanoic acid is sourced from PubChem (CID 90981981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).