[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

C18H21FN6O5P+ — CID 137482486

About [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (PubChem CID 137482486) has the molecular formula C18H21FN6O5P+ and a molecular weight of 451.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
• PubChem CID: 137482486
• Molecular Formula: C18H21FN6O5P+
• Molecular Weight: 451.38 g/mol
• Exact Mass: 451.13
• IUPAC Name: [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
• SMILES: CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](C)(CO[P+](=O)Oc2ccccc2)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C18H21FN6O5P/c1-18(8-28-31(27)30-10-6-4-3-5-7-10)13(26)11(19)16(29-18)25-9-22-12-14(21-2)23-17(20)24-15(12)25/h3-7,9,11,13,16,26H,8H2,1-2H3,(H3,20,21,23,24)/q+1/t11-,13+,16-,18-/m1/s1
• InChIKey: LNXWTJSREJTJOP-JYURXASOSA-N
• XLogP: 2.19
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The IUPAC name of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium (CID 137482486) is [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@](C)(CO[P+](=O)Oc2ccccc2)[C@@H](O)[C@H]1F.

What is the InChIKey of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

The InChIKey is LNXWTJSREJTJOP-JYURXASOSA-N. The full InChI is InChI=1S/C18H21FN6O5P/c1-18(8-28-31(27)30-10-6-4-3-5-7-10)13(26)11(19)16(29-18)25-9-22-12-14(21-2)23-17(20)24-15(12)25/h3-7,9,11,13,16,26H,8H2,1-2H3,(H3,20,21,23,24)/q+1/t11-,13+,16-,18-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium?

[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium has a molecular weight of 451.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium is sourced from PubChem (CID 137482486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).