8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C19H27N8O7+ — CID 156593008

About 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 156593008) has the molecular formula C19H27N8O7+ and a molecular weight of 479.47 g/mol. Its IUPAC name is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

• Compound Name: 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• PubChem CID: 156593008
• Molecular Formula: C19H27N8O7+
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.20
• IUPAC Name: 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
• SMILES: CC(C)OCC(O)C[N+]1=C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C
• InChI: InChI=1S/C19H26N8O7/c1-9(2)34-8-10(28)7-27-12-13(23(3)18(32)26(6)16(12)31)20-17(27)22-21-11-14(29)24(4)19(33)25(5)15(11)30/h9-10,12,28H,7-8H2,1-6H3/p+1
• InChIKey: NPBJXLRZGJRNNM-UHFFFAOYSA-O
• XLogP: -1.67
• TPSA: 174.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The IUPAC name of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 156593008) is 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

What is the SMILES notation for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The canonical SMILES for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is CC(C)OCC(O)C[N+]1=C(/N=N/c2c(O)n(C)c(=O)n(C)c2=O)N=C2C1C(=O)N(C)C(=O)N2C.

What is the InChIKey of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

The InChIKey is NPBJXLRZGJRNNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N8O7/c1-9(2)34-8-10(28)7-27-12-13(23(3)18(32)26(6)16(12)31)20-17(27)22-21-11-14(29)24(4)19(33)25(5)15(11)30/h9-10,12,28H,7-8H2,1-6H3/p+1.

What are the key properties of 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?

8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 479.47 g/mol, XLogP of -1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-7-(2-hydroxy-3-propan-2-yloxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 156593008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).