[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid

C14H23N3O11P2 — CID 177266869

About [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid

[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid (PubChem CID 177266869) has the molecular formula C14H23N3O11P2 and a molecular weight of 471.30 g/mol. Its IUPAC name is [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid.

Molecular Properties

• Compound Name: [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
• PubChem CID: 177266869
• Molecular Formula: C14H23N3O11P2
• Molecular Weight: 471.30 g/mol
• Exact Mass: 471.08
• IUPAC Name: [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid
• SMILES: COC1C(OP(=O)(O)OC(C)C)[C@@H](/N=C/P(=O)(O)OC)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H23N3O11P2/c1-8(2)27-30(22,23)28-10-11(24-3)13(17-6-5-9(18)16-14(17)19)26-12(10)15-7-29(20,21)25-4/h5-8,10-13H,1-4H3,(H,20,21)(H,22,23)(H,16,18,19)/b15-7+/t10?,11?,12-,13+/m0/s1
• InChIKey: YFARNPDRLUBQAC-VIJGCQKPSA-N
• XLogP: 0.18
• TPSA: 187.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.30
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid?

The IUPAC name of [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid (CID 177266869) is [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid.

What is the SMILES notation for [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid?

The canonical SMILES for [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid is COC1C(OP(=O)(O)OC(C)C)[C@@H](/N=C/P(=O)(O)OC)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid?

The InChIKey is YFARNPDRLUBQAC-VIJGCQKPSA-N. The full InChI is InChI=1S/C14H23N3O11P2/c1-8(2)27-30(22,23)28-10-11(24-3)13(17-6-5-9(18)16-14(17)19)26-12(10)15-7-29(20,21)25-4/h5-8,10-13H,1-4H3,(H,20,21)(H,22,23)(H,16,18,19)/b15-7+/t10?,11?,12-,13+/m0/s1.

What are the key properties of [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid?

[(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid has a molecular weight of 471.30 g/mol, XLogP of 0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yloxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]iminomethyl]-methoxyphosphinic acid is sourced from PubChem (CID 177266869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).