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

C21H26N4O4 — CID 90814077

IUPAC7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid
SMILESCc1cc2nc3[nH]c(=O)n(CCCCCC(C)(C)C(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C21H26N4O4/c1-12-10-14-15(11-13(12)2)23-17-16(22-14)18(26)25(20(29)24-17)9-7-5-6-8-21(3,4)19(27)28/h10-11H,5-9H2,1-4H3,(H,27,28)(H,23,24,29)
InChIKeyDEXYEPDAZAESGG-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.92
Rot. Bonds7

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

7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid (PubChem CID 90814077) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid
PubChem CID90814077
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid
SMILESCc1cc2nc3[nH]c(=O)n(CCCCCC(C)(C)C(=O)O)c(=O)c3nc2cc1C
InChIInChI=1S/C21H26N4O4/c1-12-10-14-15(11-13(12)2)23-17-16(22-14)18(26)25(20(29)24-17)9-7-5-6-8-21(3,4)19(27)28/h10-11H,5-9H2,1-4H3,(H,27,28)(H,23,24,29)
InChIKeyDEXYEPDAZAESGG-UHFFFAOYSA-N
XLogP2.92
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid?
The IUPAC name of 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid (CID 90814077) is 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid.
What is the SMILES notation for 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid?
The canonical SMILES for 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid is Cc1cc2nc3[nH]c(=O)n(CCCCCC(C)(C)C(=O)O)c(=O)c3nc2cc1C.
What is the InChIKey of 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid?
The InChIKey is DEXYEPDAZAESGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-10-14-15(11-13(12)2)23-17-16(22-14)18(26)25(20(29)24-17)9-7-5-6-8-21(3,4)19(27)28/h10-11H,5-9H2,1-4H3,(H,27,28)(H,23,24,29).
What are the key properties of 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid?
7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid has a molecular weight of 398.46 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-3-yl)-2,2-dimethylheptanoic acid is sourced from PubChem (CID 90814077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).