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

C15H15ClN2O12P2-2 — CID 91933960

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

[(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 91933960) has the molecular formula C15H15ClN2O12P2-2 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 91933960
• Molecular Formula: C15H15ClN2O12P2-2
• Molecular Weight: 512.69 g/mol
• Exact Mass: 511.98
• IUPAC Name: [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Oc3cccc(Cl)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C15H17ClN2O12P2/c16-8-2-1-3-9(6-8)29-32(25,26)30-31(23,24)27-7-10-12(20)13(21)14(28-10)18-5-4-11(19)17-15(18)22/h1-6,10,12-14,20-21H,7H2,(H,23,24)(H,25,26)(H,17,19,22)/p-2/t10-,12-,13-,14-/m1/s1
• InChIKey: AGGOCBBDZCKITM-FMKGYKFTSA-L
• XLogP: -1.14
• TPSA: 212.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	-1.14
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 [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 91933960) is [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

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

The canonical SMILES for [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])Oc3cccc(Cl)c3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

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

The InChIKey is AGGOCBBDZCKITM-FMKGYKFTSA-L. The full InChI is InChI=1S/C15H17ClN2O12P2/c16-8-2-1-3-9(6-8)29-32(25,26)30-31(23,24)27-7-10-12(20)13(21)14(28-10)18-5-4-11(19)17-15(18)22/h1-6,10,12-14,20-21H,7H2,(H,23,24)(H,25,26)(H,17,19,22)/p-2/t10-,12-,13-,14-/m1/s1.

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

[(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 512.69 g/mol, XLogP of -1.14, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-chlorophenoxy)-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 91933960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).