8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C20H20N8O7 — CID 136800879

About 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 136800879) has the molecular formula C20H20N8O7 and a molecular weight of 484.43 g/mol. Its IUPAC name is 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 136800879
• Molecular Formula: C20H20N8O7
• Molecular Weight: 484.43 g/mol
• Exact Mass: 484.15
• IUPAC Name: 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: Cc1cccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)c1
• InChI: InChI=1S/C20H20N8O7/c1-9-4-3-5-11(6-9)35-8-10(29)7-28-13-14(27(2)20(34)24-17(13)32)21-18(28)26-25-12-15(30)22-19(33)23-16(12)31/h3-6,10,29H,7-8H2,1-2H3,(H,24,32,34)(H3,22,23,30,31,33)/b26-25+/t10-/m1/s1
• InChIKey: INQJUOSBJLROSA-YBWPCYQRSA-N
• XLogP: -0.33
• TPSA: 212.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.43
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	5
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-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 136800879) is 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1cccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)c1.

What is the InChIKey of 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The InChIKey is INQJUOSBJLROSA-YBWPCYQRSA-N. The full InChI is InChI=1S/C20H20N8O7/c1-9-4-3-5-11(6-9)35-8-10(29)7-28-13-14(27(2)20(34)24-17(13)32)21-18(28)26-25-12-15(30)22-19(33)23-16(12)31/h3-6,10,29H,7-8H2,1-2H3,(H,24,32,34)(H3,22,23,30,31,33)/b26-25+/t10-/m1/s1.

What are the key properties of 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 484.43 g/mol, XLogP of -0.33, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 136800879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).