[5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C20H23FN5O12P — CID 45028394

About [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

[5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 45028394) has the molecular formula C20H23FN5O12P and a molecular weight of 575.40 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 45028394
• Molecular Formula: C20H23FN5O12P
• Molecular Weight: 575.40 g/mol
• Exact Mass: 575.11
• IUPAC Name: [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
• SMILES: C#CC1(O)C(COP(=O)(O)OC2CC(n3cc(F)c(=O)[nH]c3=O)OC2CO)OC(n2ccc(N)nc2=O)C1O
• InChI: InChI=1S/C20H23FN5O12P/c1-2-20(32)12(37-17(15(20)28)25-4-3-13(22)23-18(25)30)8-35-39(33,34)38-10-5-14(36-11(10)7-27)26-6-9(21)16(29)24-19(26)31/h1,3-4,6,10-12,14-15,17,27-28,32H,5,7-8H2,(H,33,34)(H2,22,23,30)(H,24,29,31)
• InChIKey: LOKQZRKLMDNPBW-UHFFFAOYSA-N
• XLogP: -3.08
• TPSA: 250.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.40
LogP ≤ 5	-3.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 45028394) is [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is C#CC1(O)C(COP(=O)(O)OC2CC(n3cc(F)c(=O)[nH]c3=O)OC2CO)OC(n2ccc(N)nc2=O)C1O.

What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is LOKQZRKLMDNPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN5O12P/c1-2-20(32)12(37-17(15(20)28)25-4-3-13(22)23-18(25)30)8-35-39(33,34)38-10-5-14(36-11(10)7-27)26-6-9(21)16(29)24-19(26)31/h1,3-4,6,10-12,14-15,17,27-28,32H,5,7-8H2,(H,33,34)(H2,22,23,30)(H,24,29,31).

What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?

[5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 575.40 g/mol, XLogP of -3.08, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyl-3,4-dihydroxyoxolan-2-yl]methyl [5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 45028394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).