[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate

C9H13N2O15P3-2 — CID 163865222

About [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate

[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 163865222) has the molecular formula C9H13N2O15P3-2 and a molecular weight of 482.12 g/mol. Its IUPAC name is [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 163865222
• Molecular Formula: C9H13N2O15P3-2
• Molecular Weight: 482.12 g/mol
• Exact Mass: 481.95
• IUPAC Name: [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)([OH2+])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1
• InChI: InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6?,7?,8-/m1/s1
• InChIKey: PGAVKCOVUIYSFO-AYZDMWBASA-L
• XLogP: -4.66
• TPSA: 275.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.12
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate (CID 163865222) is [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)([OH2+])OP(=O)([O-])OP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1.

What is the InChIKey of [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is PGAVKCOVUIYSFO-AYZDMWBASA-L. The full InChI is InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6?,7?,8-/m1/s1.

What are the key properties of [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 482.12 g/mol, XLogP of -4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxoniophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 163865222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).