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

C21H22N8O7 — CID 136755597

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

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136755597) has the molecular formula C21H22N8O7 and a molecular weight of 498.46 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]-1,3-dimethylpurine-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]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 136755597
• Molecular Formula: C21H22N8O7
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.16
• IUPAC Name: 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1cccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C21H22N8O7/c1-10-5-4-6-12(7-10)36-9-11(30)8-29-14-15(27(2)21(35)28(3)18(14)33)22-19(29)26-25-13-16(31)23-20(34)24-17(13)32/h4-7,11,30H,8-9H2,1-3H3,(H3,23,24,31,32,34)/b26-25+/t11-/m1/s1
• InChIKey: KPGJLQUHPTZNQO-JBBLQVIMSA-N
• XLogP: -0.32
• TPSA: 201.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	-0.32
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 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-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]-1,3-dimethylpurine-2,6-dione (CID 136755597) is 8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-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]-1,3-dimethylpurine-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]-1,3-dimethylpurine-2,6-dione is Cc1cccc(OC[C@H](O)Cn2c(/N=N/c3c(O)[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)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]-1,3-dimethylpurine-2,6-dione?

The InChIKey is KPGJLQUHPTZNQO-JBBLQVIMSA-N. The full InChI is InChI=1S/C21H22N8O7/c1-10-5-4-6-12(7-10)36-9-11(30)8-29-14-15(27(2)21(35)28(3)18(14)33)22-19(29)26-25-13-16(31)23-20(34)24-17(13)32/h4-7,11,30H,8-9H2,1-3H3,(H3,23,24,31,32,34)/b26-25+/t11-/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]-1,3-dimethylpurine-2,6-dione?

8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 498.46 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 13 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]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136755597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).