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

C21H22N8O7 — CID 135949625

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

7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione (PubChem CID 135949625) has the molecular formula C21H22N8O7 and a molecular weight of 498.46 g/mol. Its IUPAC name is 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione
• PubChem CID: 135949625
• Molecular Formula: C21H22N8O7
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.16
• IUPAC Name: 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione
• SMILES: CCc1cccc(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/C21H22N8O7/c1-3-10-5-4-6-12(7-10)36-9-11(30)8-29-14-15(28(2)21(35)25-18(14)33)22-19(29)27-26-13-16(31)23-20(34)24-17(13)32/h4-7,11,30H,3,8-9H2,1-2H3,(H,25,33,35)(H3,23,24,31,32,34)/b27-26+/t11-/m1/s1
• InChIKey: WUYYJIVTVHRYGH-WRPYEXKDSA-N
• XLogP: -0.08
• TPSA: 212.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	-0.08
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 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione (CID 135949625) is 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione.

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

The canonical SMILES for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione is CCc1cccc(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 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione?

The InChIKey is WUYYJIVTVHRYGH-WRPYEXKDSA-N. The full InChI is InChI=1S/C21H22N8O7/c1-3-10-5-4-6-12(7-10)36-9-11(30)8-29-14-15(28(2)21(35)25-18(14)33)22-19(29)27-26-13-16(31)23-20(34)24-17(13)32/h4-7,11,30H,3,8-9H2,1-2H3,(H,25,33,35)(H3,23,24,31,32,34)/b27-26+/t11-/m1/s1.

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

7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione has a molecular weight of 498.46 g/mol, XLogP of -0.08, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R)-3-(3-ethylphenoxy)-2-hydroxypropyl]-8-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 135949625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).