sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)

C18H26N4NaO16P2+ — CID 11181245

About sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)

sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid) (PubChem CID 11181245) has the molecular formula C18H26N4NaO16P2+ and a molecular weight of 639.36 g/mol. Its IUPAC name is sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid).

Molecular Properties

• Compound Name: sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)
• PubChem CID: 11181245
• Molecular Formula: C18H26N4NaO16P2+
• Molecular Weight: 639.36 g/mol
• Exact Mass: 639.07
• IUPAC Name: sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)
• SMILES: O=C(C[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.O=C(C[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.[Na+]
• InChI: InChI=1S/2C9H13N2O8P.Na/c2*12-4-6(19-5-20(16,17)18)3-8(14)11-2-1-7(13)10-9(11)15;/h2*1-2,6,12H,3-5H2,(H,10,13,15)(H2,16,17,18);/q;;+1/t2*6-;/m11./s1
• InChIKey: RKBUYDYLDGBSDX-GOPSZHOCSA-N
• XLogP: -6.84
• TPSA: 317.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	639.36
LogP ≤ 5	-6.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)?

The IUPAC name of sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid) (CID 11181245) is sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid).

What is the SMILES notation for sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)?

The canonical SMILES for sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid) is O=C(C[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.O=C(C[C@H](CO)OCP(=O)(O)O)n1ccc(=O)[nH]c1=O.[Na+].

What is the InChIKey of sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)?

The InChIKey is RKBUYDYLDGBSDX-GOPSZHOCSA-N. The full InChI is InChI=1S/2C9H13N2O8P.Na/c2*12-4-6(19-5-20(16,17)18)3-8(14)11-2-1-7(13)10-9(11)15;/h2*1-2,6,12H,3-5H2,(H,10,13,15)(H2,16,17,18);/q;;+1/t2*6-;/m11./s1.

What are the key properties of sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)?

sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid) has a molecular weight of 639.36 g/mol, XLogP of -6.84, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid) is sourced from PubChem (CID 11181245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).