[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate

C19H23FN7O11P — CID 71431397

About [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate

[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate (PubChem CID 71431397) has the molecular formula C19H23FN7O11P and a molecular weight of 575.40 g/mol. Its IUPAC name is [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate
• PubChem CID: 71431397
• Molecular Formula: C19H23FN7O11P
• Molecular Weight: 575.40 g/mol
• Exact Mass: 575.12
• IUPAC Name: [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate
• SMILES: Cc1cn(C2CC(N=[N+]=[N-])C(C(C)(OP(=O)(O)O)C3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23FN7O11P/c1-7-5-26(17(31)22-15(7)29)11-3-9(24-25-21)13(36-11)19(2,38-39(33,34)35)14-10(28)4-12(37-14)27-6-8(20)16(30)23-18(27)32/h5-6,9-14,28H,3-4H2,1-2H3,(H,22,29,31)(H,23,30,32)(H2,33,34,35)
• InChIKey: PAIYRTVFFKCXEE-UHFFFAOYSA-N
• XLogP: -0.98
• TPSA: 263.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.40
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate?

The IUPAC name of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate (CID 71431397) is [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate.

What is the SMILES notation for [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate?

The canonical SMILES for [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate is Cc1cn(C2CC(N=[N+]=[N-])C(C(C)(OP(=O)(O)O)C3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate?

The InChIKey is PAIYRTVFFKCXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN7O11P/c1-7-5-26(17(31)22-15(7)29)11-3-9(24-25-21)13(36-11)19(2,38-39(33,34)35)14-10(28)4-12(37-14)27-6-8(20)16(30)23-18(27)32/h5-6,9-14,28H,3-4H2,1-2H3,(H,22,29,31)(H,23,30,32)(H2,33,34,35).

What are the key properties of [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate?

[1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 575.40 g/mol, XLogP of -0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-1-[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 71431397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).