2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C17H22N5O9P — CID 174229350

About 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 174229350) has the molecular formula C17H22N5O9P and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 174229350
• Molecular Formula: C17H22N5O9P
• Molecular Weight: 471.36 g/mol
• Exact Mass: 471.12
• IUPAC Name: 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: CC(NP(=O)(OC[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H22N5O9P/c1-9(16(25)26)21-32(28,31-10-5-3-2-4-6-10)29-8-11-13(23)14(24)15(30-11)22-17(27)20-12(18)7-19-22/h2-7,9,11,13-15,23-24H,8H2,1H3,(H,21,28)(H,25,26)(H2,18,20,27)/t9?,11-,13-,14-,15-,32?/m1/s1
• InChIKey: DOTXJPHBAPSRJN-COZJBRIKSA-N
• XLogP: -0.89
• TPSA: 208.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.36
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 174229350) is 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is CC(NP(=O)(OC[C@H]1O[C@@H](n2ncc(N)nc2=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is DOTXJPHBAPSRJN-COZJBRIKSA-N. The full InChI is InChI=1S/C17H22N5O9P/c1-9(16(25)26)21-32(28,31-10-5-3-2-4-6-10)29-8-11-13(23)14(24)15(30-11)22-17(27)20-12(18)7-19-22/h2-7,9,11,13-15,23-24H,8H2,1H3,(H,21,28)(H,25,26)(H2,18,20,27)/t9?,11-,13-,14-,15-,32?/m1/s1.

What are the key properties of 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 471.36 g/mol, XLogP of -0.89, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2R,3S,4R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 174229350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).