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

C15H16N2O12P2-2 — CID 25203283

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate (PubChem CID 25203283) has the molecular formula C15H16N2O12P2-2 and a molecular weight of 478.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate
• PubChem CID: 25203283
• Molecular Formula: C15H16N2O12P2-2
• Molecular Weight: 478.24 g/mol
• Exact Mass: 478.02
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/p-2/t10-,12-,13-,14-/m1/s1
• InChIKey: ZHUWBKDWWGKIEN-FMKGYKFTSA-L
• XLogP: -1.80
• TPSA: 212.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.24
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate (CID 25203283) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Oc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is ZHUWBKDWWGKIEN-FMKGYKFTSA-L. The full InChI is InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/p-2/t10-,12-,13-,14-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate has a molecular weight of 478.24 g/mol, XLogP of -1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phenyl phosphate is sourced from PubChem (CID 25203283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).