[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium

C9H15N3O8P+ — CID 78224434

About [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium (PubChem CID 78224434) has the molecular formula C9H15N3O8P+ and a molecular weight of 324.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium
• PubChem CID: 78224434
• Molecular Formula: C9H15N3O8P+
• Molecular Weight: 324.21 g/mol
• Exact Mass: 324.06
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium
• SMILES: Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O[P+](O)(O)O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14,16-18H,3H2,(H-,10,11,15)/p+1/t4-,6-,7-,8-/m1/s1
• InChIKey: ISZNONANIDNYSC-XVFCMESISA-O
• XLogP: -2.88
• TPSA: 180.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	324.21
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium (CID 78224434) is [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium is Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O[P+](O)(O)O)[C@H]2O)c(=O)n1.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium?

The InChIKey is ISZNONANIDNYSC-XVFCMESISA-O. The full InChI is InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14,16-18H,3H2,(H-,10,11,15)/p+1/t4-,6-,7-,8-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium?

[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium has a molecular weight of 324.21 g/mol, XLogP of -2.88, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-trihydroxyphosphanium is sourced from PubChem (CID 78224434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).