7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

C21H28N6O6 — CID 46174923

About 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione

7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione (PubChem CID 46174923) has the molecular formula C21H28N6O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

• Compound Name: 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
• PubChem CID: 46174923
• Molecular Formula: C21H28N6O6
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.21
• IUPAC Name: 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
• SMILES: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N1CCN(C)CC1
• InChI: InChI=1S/C21H28N6O6/c1-11-7-12-14(8-13(11)26-5-3-25(2)4-6-26)27(9-15(29)18(31)16(30)10-28)19-17(22-12)20(32)24-21(33)23-19/h7-8,15-16,18,28-31H,3-6,9-10H2,1-2H3,(H,24,32,33)/t15-,16+,18-/m0/s1
• InChIKey: RUQCASCXLKGVGJ-JZXOWHBKSA-N
• XLogP: -2.28
• TPSA: 168.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione?

The IUPAC name of 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione (CID 46174923) is 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione.

What is the SMILES notation for 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione?

The canonical SMILES for 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N1CCN(C)CC1.

What is the InChIKey of 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione?

The InChIKey is RUQCASCXLKGVGJ-JZXOWHBKSA-N. The full InChI is InChI=1S/C21H28N6O6/c1-11-7-12-14(8-13(11)26-5-3-25(2)4-6-26)27(9-15(29)18(31)16(30)10-28)19-17(22-12)20(32)24-21(33)23-19/h7-8,15-16,18,28-31H,3-6,9-10H2,1-2H3,(H,24,32,33)/t15-,16+,18-/m0/s1.

What are the key properties of 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione?

7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione has a molecular weight of 460.49 g/mol, XLogP of -2.28, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-(4-methylpiperazin-1-yl)-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 46174923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).