8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

C20H20N8O6 — CID 137273846

About 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione

8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 137273846) has the molecular formula C20H20N8O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
• PubChem CID: 137273846
• Molecular Formula: C20H20N8O6
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.15
• IUPAC Name: 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
• SMILES: COc1ccc(-n2c(O)c(/C=N\Nc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(=O)[nH]c2=O)cc1
• InChI: InChI=1S/C20H20N8O6/c1-25-13-14(26(2)20(33)27(3)17(13)31)22-18(25)24-21-9-12-15(29)23-19(32)28(16(12)30)10-5-7-11(34-4)8-6-10/h5-9,30H,1-4H3,(H,22,24)(H,23,29,32)/b21-9-
• InChIKey: JMHUUMGLGPCHST-NKVSQWTQSA-N
• XLogP: -1.03
• TPSA: 170.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The IUPAC name of 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione (CID 137273846) is 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is COc1ccc(-n2c(O)c(/C=N\Nc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(=O)[nH]c2=O)cc1.

What is the InChIKey of 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

The InChIKey is JMHUUMGLGPCHST-NKVSQWTQSA-N. The full InChI is InChI=1S/C20H20N8O6/c1-25-13-14(26(2)20(33)27(3)17(13)31)22-18(25)24-21-9-12-15(29)23-19(32)28(16(12)30)10-5-7-11(34-4)8-6-10/h5-9,30H,1-4H3,(H,22,24)(H,23,29,32)/b21-9-.

What are the key properties of 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione?

8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 468.43 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2Z)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 137273846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).