[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H19FN5O13P3 — CID 126723628

About [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 126723628) has the molecular formula C14H19FN5O13P3 and a molecular weight of 577.25 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 126723628
• Molecular Formula: C14H19FN5O13P3
• Molecular Weight: 577.25 g/mol
• Exact Mass: 577.02
• IUPAC Name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]1(O)CCF
• InChI: InChI=1S/C14H19FN5O13P3/c1-2-13(21)12(20-7-19-9-10(16)17-6-18-11(9)20)31-8(14(13,22)3-4-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h1,6-8,12,21-22H,3-5H2,(H,26,27)(H,28,29)(H2,16,17,18)(H2,23,24,25)/t8-,12-,13+,14-/m1/s1
• InChIKey: CGCKPMYJIQVOSK-ULTHFGNCSA-N
• XLogP: -0.90
• TPSA: 279.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.25
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 126723628) is [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(O)[C@H](n2cnc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@]1(O)CCF.

What is the InChIKey of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is CGCKPMYJIQVOSK-ULTHFGNCSA-N. The full InChI is InChI=1S/C14H19FN5O13P3/c1-2-13(21)12(20-7-19-9-10(16)17-6-18-11(9)20)31-8(14(13,22)3-4-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h1,6-8,12,21-22H,3-5H2,(H,26,27)(H,28,29)(H2,16,17,18)(H2,23,24,25)/t8-,12-,13+,14-/m1/s1.

What are the key properties of [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 577.25 g/mol, XLogP of -0.90, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethynyl-3-(2-fluoroethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 126723628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).