[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

C9H14FN2O15P3 — CID 130426120

About [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate

[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (PubChem CID 130426120) has the molecular formula C9H14FN2O15P3 and a molecular weight of 502.13 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• PubChem CID: 130426120
• Molecular Formula: C9H14FN2O15P3
• Molecular Weight: 502.13 g/mol
• Exact Mass: 501.96
• IUPAC Name: [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@]2(O)CF)c(=O)[nH]1
• InChI: InChI=1S/C9H14FN2O15P3/c10-3-9(16)5(14)6(24-7(9)12-2-1-4(13)11-8(12)15)25-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-7,14,16H,3H2,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5?,6-,7-,9-/m1/s1
• InChIKey: LXLNPNIARVNBPZ-FLQXIAIPSA-N
• XLogP: -2.20
• TPSA: 264.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.13
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The IUPAC name of [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate (CID 130426120) is [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)[C@]2(O)CF)c(=O)[nH]1.

What is the InChIKey of [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

The InChIKey is LXLNPNIARVNBPZ-FLQXIAIPSA-N. The full InChI is InChI=1S/C9H14FN2O15P3/c10-3-9(16)5(14)6(24-7(9)12-2-1-4(13)11-8(12)15)25-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-7,14,16H,3H2,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5?,6-,7-,9-/m1/s1.

What are the key properties of [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate?

[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate has a molecular weight of 502.13 g/mol, XLogP of -2.20, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 130426120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).