[(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C21H22FN3O12P2 — CID 153318960

About [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 153318960) has the molecular formula C21H22FN3O12P2 and a molecular weight of 589.36 g/mol. Its IUPAC name is [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• PubChem CID: 153318960
• Molecular Formula: C21H22FN3O12P2
• Molecular Weight: 589.36 g/mol
• Exact Mass: 589.07
• IUPAC Name: [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
• SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(F)cc2)ccn1
• InChI: InChI=1S/C21H22FN3O12P2/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(36-20)11-35-39(33,34)37-38(30,31)32/h1-9,16,18-20,27-28H,10-11H2,(H,33,34)(H2,30,31,32)/t16-,18?,19?,20-/m1/s1
• InChIKey: KZKXELKDSWKRSB-SGZDXZSOSA-N
• XLogP: 0.10
• TPSA: 219.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.36
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	5
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,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 153318960) is [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)n1Cc1cc(-c2ccc(F)cc2)ccn1.

What is the InChIKey of [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

The InChIKey is KZKXELKDSWKRSB-SGZDXZSOSA-N. The full InChI is InChI=1S/C21H22FN3O12P2/c22-14-3-1-12(2-4-14)13-5-7-23-15(9-13)10-25-17(26)6-8-24(21(25)29)20-19(28)18(27)16(36-20)11-35-39(33,34)37-38(30,31)32/h1-9,16,18-20,27-28H,10-11H2,(H,33,34)(H2,30,31,32)/t16-,18?,19?,20-/m1/s1.

What are the key properties of [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?

[(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 589.36 g/mol, XLogP of 0.10, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[3-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-2,4-dioxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 153318960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).