[5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium

C24H31N4O10P+2 — CID 123784285

About [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium

[5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium (PubChem CID 123784285) has the molecular formula C24H31N4O10P+2 and a molecular weight of 566.50 g/mol. Its IUPAC name is [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

Molecular Properties

• Compound Name: [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
• PubChem CID: 123784285
• Molecular Formula: C24H31N4O10P+2
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.18
• IUPAC Name: [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium
• SMILES: Cc1ccc(CC(C)OC(=O)C(C)[N+]#N)cc1CO[P+](=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O
• InChI: InChI=1S/C24H30N4O10P/c1-13-5-6-16(9-14(2)37-21(31)15(3)27-25)10-17(13)11-35-39(34)36-12-18-20(30)24(4,33)22(38-18)28-8-7-19(29)26-23(28)32/h5-8,10,14-15,18,20,22,30,33H,9,11-12H2,1-4H3/q+1/p+1
• InChIKey: QODQYZVISPOLQQ-UHFFFAOYSA-O
• XLogP: 1.46
• TPSA: 194.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The IUPAC name of [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium (CID 123784285) is [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium.

What is the SMILES notation for [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The canonical SMILES for [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium is Cc1ccc(CC(C)OC(=O)C(C)[N+]#N)cc1CO[P+](=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(O)C1O.

What is the InChIKey of [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

The InChIKey is QODQYZVISPOLQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4O10P/c1-13-5-6-16(9-14(2)37-21(31)15(3)27-25)10-17(13)11-35-39(34)36-12-18-20(30)24(4,33)22(38-18)28-8-7-19(29)26-23(28)32/h5-8,10,14-15,18,20,22,30,33H,9,11-12H2,1-4H3/q+1/p+1.

What are the key properties of [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium?

[5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium has a molecular weight of 566.50 g/mol, XLogP of 1.46, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(2-diazoniopropanoyloxy)propyl]-2-methylphenyl]methoxy-[[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-oxophosphanium is sourced from PubChem (CID 123784285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).