[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate

C22H28N4O8 — CID 141209014

About [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate

[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate (PubChem CID 141209014) has the molecular formula C22H28N4O8 and a molecular weight of 476.49 g/mol. Its IUPAC name is [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate.

Molecular Properties

• Compound Name: [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate
• PubChem CID: 141209014
• Molecular Formula: C22H28N4O8
• Molecular Weight: 476.49 g/mol
• Exact Mass: 476.19
• IUPAC Name: [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate
• SMILES: CCCCC(=O)On1c(=O)nc2n(CC(O)C(O)C(O)CO)c3cc(C)c(C)cc3nc-2c1=O
• InChI: InChI=1S/C22H28N4O8/c1-4-5-6-17(30)34-26-21(32)18-20(24-22(26)33)25(9-15(28)19(31)16(29)10-27)14-8-12(3)11(2)7-13(14)23-18/h7-8,15-16,19,27-29,31H,4-6,9-10H2,1-3H3
• InChIKey: WUOZXPIJGNTGNW-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.49
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate?

The IUPAC name of [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate (CID 141209014) is [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate.

What is the SMILES notation for [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate?

The canonical SMILES for [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate is CCCCC(=O)On1c(=O)nc2n(CC(O)C(O)C(O)CO)c3cc(C)c(C)cc3nc-2c1=O.

What is the InChIKey of [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate?

The InChIKey is WUOZXPIJGNTGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O8/c1-4-5-6-17(30)34-26-21(32)18-20(24-22(26)33)25(9-15(28)19(31)16(29)10-27)14-8-12(3)11(2)7-13(14)23-18/h7-8,15-16,19,27-29,31H,4-6,9-10H2,1-3H3.

What are the key properties of [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate?

[7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate has a molecular weight of 476.49 g/mol, XLogP of -1.10, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-3-yl] pentanoate is sourced from PubChem (CID 141209014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).