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

C15H20N8O7 — CID 156591487

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

7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 156591487) has the molecular formula C15H20N8O7 and a molecular weight of 424.37 g/mol. Its IUPAC name is 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione
• PubChem CID: 156591487
• Molecular Formula: C15H20N8O7
• Molecular Weight: 424.37 g/mol
• Exact Mass: 424.15
• IUPAC Name: 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-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)N2CC(O)CO
• InChI: InChI=1S/C15H20N8O7/c1-20-9-8(10(26)17-14(20)29)23(4-6(25)5-24)13(16-9)19-18-7-11(27)21(2)15(30)22(3)12(7)28/h6,8-9,24-25,27H,4-5H2,1-3H3,(H,17,26,29)/b19-18+
• InChIKey: LVGDCLRZBXZDIQ-VHEBQXMUSA-N
• XLogP: -3.23
• TPSA: 194.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.37
LogP ≤ 5	-3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione (CID 156591487) is 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione.

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

The canonical SMILES for 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-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)N2CC(O)CO.

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

The InChIKey is LVGDCLRZBXZDIQ-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H20N8O7/c1-20-9-8(10(26)17-14(20)29)23(4-6(25)5-24)13(16-9)19-18-7-11(27)21(2)15(30)22(3)12(7)28/h6,8-9,24-25,27H,4-5H2,1-3H3,(H,17,26,29)/b19-18+.

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

7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 424.37 g/mol, XLogP of -3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,3-dihydroxypropyl)-8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156591487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).