[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate

C21H20N4O10 — CID 10254919

About [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate

[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate (PubChem CID 10254919) has the molecular formula C21H20N4O10 and a molecular weight of 488.41 g/mol. Its IUPAC name is [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate.

Molecular Properties

• Compound Name: [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate
• PubChem CID: 10254919
• Molecular Formula: C21H20N4O10
• Molecular Weight: 488.41 g/mol
• Exact Mass: 488.12
• IUPAC Name: [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(OC=O)C(OC=O)C(COC=O)OC=O)c2cc1C
• InChI: InChI=1S/C21H20N4O10/c1-11-3-13-14(4-12(11)2)25(19-17(22-13)20(30)24-21(31)23-19)5-15(33-8-27)18(35-10-29)16(34-9-28)6-32-7-26/h3-4,7-10,15-16,18H,5-6H2,1-2H3,(H,24,30,31)
• InChIKey: MLFJLWCHGDWFNG-UHFFFAOYSA-N
• XLogP: -1.00
• TPSA: 185.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate?

The IUPAC name of [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate (CID 10254919) is [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate.

What is the SMILES notation for [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate?

The canonical SMILES for [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(OC=O)C(OC=O)C(COC=O)OC=O)c2cc1C.

What is the InChIKey of [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate?

The InChIKey is MLFJLWCHGDWFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O10/c1-11-3-13-14(4-12(11)2)25(19-17(22-13)20(30)24-21(31)23-19)5-15(33-8-27)18(35-10-29)16(34-9-28)6-32-7-26/h3-4,7-10,15-16,18H,5-6H2,1-2H3,(H,24,30,31).

What are the key properties of [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate?

[5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate has a molecular weight of 488.41 g/mol, XLogP of -1.00, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-triformyloxypentyl] formate is sourced from PubChem (CID 10254919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).