8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C14H18N8O6 — CID 156593238

About 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156593238) has the molecular formula C14H18N8O6 and a molecular weight of 394.35 g/mol. Its IUPAC name is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
• PubChem CID: 156593238
• Molecular Formula: C14H18N8O6
• Molecular Weight: 394.35 g/mol
• Exact Mass: 394.13
• IUPAC Name: 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
• SMILES: CN1C(=O)NC(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2CCO
• InChI: InChI=1S/C14H18N8O6/c1-19-8-7(9(24)16-13(19)27)22(4-5-23)12(15-8)18-17-6-10(25)20(2)14(28)21(3)11(6)26/h7-8,23,25H,4-5H2,1-3H3,(H,16,24,27)/b18-17+
• InChIKey: UPNOZGMQXJGHHA-ISLYRVAYSA-N
• XLogP: -2.59
• TPSA: 174.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.35
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?

The IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 156593238) is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

What is the SMILES notation for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?

The canonical SMILES for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(/N=N/c1c(O)n(C)c(=O)n(C)c1=O)N2CCO.

What is the InChIKey of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?

The InChIKey is UPNOZGMQXJGHHA-ISLYRVAYSA-N. The full InChI is InChI=1S/C14H18N8O6/c1-19-8-7(9(24)16-13(19)27)22(4-5-23)12(15-8)18-17-6-10(25)20(2)14(28)21(3)11(6)26/h7-8,23,25H,4-5H2,1-3H3,(H,16,24,27)/b18-17+.

What are the key properties of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 394.35 g/mol, XLogP of -2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156593238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).