3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione

C21H21N7O5 — CID 135936639

About 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione

3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione (PubChem CID 135936639) has the molecular formula C21H21N7O5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione.

Molecular Properties

• Compound Name: 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione
• PubChem CID: 135936639
• Molecular Formula: C21H21N7O5
• Molecular Weight: 451.44 g/mol
• Exact Mass: 451.16
• IUPAC Name: 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione
• SMILES: CCCCCCn1c(=O)[nH]c2nc3cc(/N=C/c4c(O)[nH]c(=O)[nH]c4=O)ccc3nc2c1=O
• InChI: InChI=1S/C21H21N7O5/c1-2-3-4-5-8-28-19(31)15-16(25-21(28)33)24-14-9-11(6-7-13(14)23-15)22-10-12-17(29)26-20(32)27-18(12)30/h6-7,9-10H,2-5,8H2,1H3,(H,24,25,33)(H3,26,27,29,30,32)/b22-10+
• InChIKey: SKAZUGOFODYLML-LSHDLFTRSA-N
• XLogP: 1.05
• TPSA: 178.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.44
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione?

The IUPAC name of 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione (CID 135936639) is 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione.

What is the SMILES notation for 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione?

The canonical SMILES for 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione is CCCCCCn1c(=O)[nH]c2nc3cc(/N=C/c4c(O)[nH]c(=O)[nH]c4=O)ccc3nc2c1=O.

What is the InChIKey of 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione?

The InChIKey is SKAZUGOFODYLML-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H21N7O5/c1-2-3-4-5-8-28-19(31)15-16(25-21(28)33)24-14-9-11(6-7-13(14)23-15)22-10-12-17(29)26-20(32)27-18(12)30/h6-7,9-10H,2-5,8H2,1H3,(H,24,25,33)(H3,26,27,29,30,32)/b22-10+.

What are the key properties of 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione?

3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione has a molecular weight of 451.44 g/mol, XLogP of 1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-1H-benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 135936639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).