[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)

C23H45FN4O16P2 — CID 121487766

About [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine) (PubChem CID 121487766) has the molecular formula C23H45FN4O16P2 and a molecular weight of 714.57 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine).

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)
• PubChem CID: 121487766
• Molecular Formula: C23H45FN4O16P2
• Molecular Weight: 714.57 g/mol
• Exact Mass: 714.23
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)
• SMILES: CCNCC.CCNCC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(F)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C15H23FN2O16P2.2C4H11N/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25;2*1-3-5-4-2/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25);2*5H,3-4H2,1-2H3/t5?,6-,8?,9?,10-,11?,12-,13-,14?;;/m1../s1
• InChIKey: LOVUJENZDJXKFT-QOIKATNQSA-N
• XLogP: -2.58
• TPSA: 300.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.57
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine) (CID 121487766) is [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine).

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine) is CCNCC.CCNCC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(F)C3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)?

The InChIKey is LOVUJENZDJXKFT-QOIKATNQSA-N. The full InChI is InChI=1S/C15H23FN2O16P2.2C4H11N/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25;2*1-3-5-4-2/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25);2*5H,3-4H2,1-2H3/t5?,6-,8?,9?,10-,11?,12-,13-,14?;;/m1../s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine)?

[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine) has a molecular weight of 714.57 g/mol, XLogP of -2.58, 13 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-fluoro-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;bis(N-ethylethanamine) is sourced from PubChem (CID 121487766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).