[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H13Cl2N2O14P3 — CID 155931450

About [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155931450) has the molecular formula C9H13Cl2N2O14P3 and a molecular weight of 537.03 g/mol. Its IUPAC name is [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 155931450
• Molecular Formula: C9H13Cl2N2O14P3
• Molecular Weight: 537.03 g/mol
• Exact Mass: 535.90
• IUPAC Name: [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(Cl)Cl)c(=O)[nH]1
• InChI: InChI=1S/C9H13Cl2N2O14P3/c10-9(11)6(15)4(25-7(9)13-2-1-5(14)12-8(13)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6+,7-/m1/s1
• InChIKey: LFVRPQVXEAPYGS-PRMYIZFSSA-N
• XLogP: -0.69
• TPSA: 244.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.03
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155931450) is [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C2(Cl)Cl)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is LFVRPQVXEAPYGS-PRMYIZFSSA-N. The full InChI is InChI=1S/C9H13Cl2N2O14P3/c10-9(11)6(15)4(25-7(9)13-2-1-5(14)12-8(13)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6+,7-/m1/s1.

What are the key properties of [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 537.03 g/mol, XLogP of -0.69, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-4,4-dichloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155931450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).