[5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium

C9H12N5O12P3+2 — CID 71333532

About [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium

[5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium (PubChem CID 71333532) has the molecular formula C9H12N5O12P3+2 and a molecular weight of 475.14 g/mol. Its IUPAC name is [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
• PubChem CID: 71333532
• Molecular Formula: C9H12N5O12P3+2
• Molecular Weight: 475.14 g/mol
• Exact Mass: 474.97
• IUPAC Name: [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium
• SMILES: [N-]=[N+]=Nc1cn(C2CC(O)C(CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C9H10N5O12P3/c10-13-12-4-2-14(9(17)11-8(4)16)7-1-5(15)6(24-7)3-23-28(20)26-29(21,22)25-27(18)19/h2,5-7,15H,1,3H2,(H-2,11,16,17,18,19,21,22)/p+2
• InChIKey: AWKNHHDDWLUOKQ-UHFFFAOYSA-P
• XLogP: 0.58
• TPSA: 252.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.14
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?

The IUPAC name of [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium (CID 71333532) is [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium.

What is the SMILES notation for [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?

The canonical SMILES for [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium is [N-]=[N+]=Nc1cn(C2CC(O)C(CO[P+](=O)OP(=O)(O)O[P+](=O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?

The InChIKey is AWKNHHDDWLUOKQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C9H10N5O12P3/c10-13-12-4-2-14(9(17)11-8(4)16)7-1-5(15)6(24-7)3-23-28(20)26-29(21,22)25-27(18)19/h2,5-7,15H,1,3H2,(H-2,11,16,17,18,19,21,22)/p+2.

What are the key properties of [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium?

[5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium has a molecular weight of 475.14 g/mol, XLogP of 0.58, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-azido-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[hydroxy-[hydroxy(oxo)phosphaniumyl]oxyphosphoryl]oxy-oxophosphanium is sourced from PubChem (CID 71333532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).