[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid

C14H22N2O10P2 — CID 118933232

About [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid

[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid (PubChem CID 118933232) has the molecular formula C14H22N2O10P2 and a molecular weight of 440.28 g/mol. Its IUPAC name is [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

• Compound Name: [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
• PubChem CID: 118933232
• Molecular Formula: C14H22N2O10P2
• Molecular Weight: 440.28 g/mol
• Exact Mass: 440.07
• IUPAC Name: [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid
• SMILES: CO[C@@H]1[C@H](OP(=O)(O)C(C)C)[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H22N2O10P2/c1-8(2)28(22,23)26-11-9(5-7-27(19,20)21)25-13(12(11)24-3)16-6-4-10(17)15-14(16)18/h4-9,11-13H,1-3H3,(H,22,23)(H,15,17,18)(H2,19,20,21)/b7-5+/t9-,11-,12-,13-/m1/s1
• InChIKey: JHLFMRRDKWQPGA-SJNGWIOZSA-N
• XLogP: 0.12
• TPSA: 177.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.28
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid (CID 118933232) is [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid.

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

The canonical SMILES for [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid is CO[C@@H]1[C@H](OP(=O)(O)C(C)C)[C@@H](/C=C/P(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O.

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

The InChIKey is JHLFMRRDKWQPGA-SJNGWIOZSA-N. The full InChI is InChI=1S/C14H22N2O10P2/c1-8(2)28(22,23)26-11-9(5-7-27(19,20)21)25-13(12(11)24-3)16-6-4-10(17)15-14(16)18/h4-9,11-13H,1-3H3,(H,22,23)(H,15,17,18)(H2,19,20,21)/b7-5+/t9-,11-,12-,13-/m1/s1.

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

[(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid has a molecular weight of 440.28 g/mol, XLogP of 0.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[hydroxy(propan-2-yl)phosphoryl]oxy-4-methoxyoxolan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 118933232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).