[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C20H20FN5O7P+ — CID 126554515

About [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 126554515) has the molecular formula C20H20FN5O7P+ and a molecular weight of 492.38 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
• PubChem CID: 126554515
• Molecular Formula: C20H20FN5O7P+
• Molecular Weight: 492.38 g/mol
• Exact Mass: 492.11
• IUPAC Name: [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium
• SMILES: C#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(N)nc32)O[C@](F)(CO[P+](=O)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C20H20FN5O7P/c1-3-19(28)16(27)20(21,10-31-34(29)33-12-8-6-5-7-9-12)32-17(19)26-11-23-13-14(26)24-18(22)25-15(13)30-4-2/h1,5-9,11,16-17,27-28H,4,10H2,2H3,(H2,22,24,25)/q+1/t16-,17+,19+,20+/m0/s1
• InChIKey: YDDQKNBSBBLMLW-ONCXSQPRSA-N
• XLogP: 1.48
• TPSA: 164.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.38
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 126554515) is [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The canonical SMILES for [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium is C#C[C@]1(O)[C@H](n2cnc3c(OCC)nc(N)nc32)O[C@](F)(CO[P+](=O)Oc2ccccc2)[C@H]1O.

What is the InChIKey of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The InChIKey is YDDQKNBSBBLMLW-ONCXSQPRSA-N. The full InChI is InChI=1S/C20H20FN5O7P/c1-3-19(28)16(27)20(21,10-31-34(29)33-12-8-6-5-7-9-12)32-17(19)26-11-23-13-14(26)24-18(22)25-15(13)30-4-2/h1,5-9,11,16-17,27-28H,4,10H2,2H3,(H2,22,24,25)/q+1/t16-,17+,19+,20+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 492.38 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 126554515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).