[(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C21H34FN7O5P+ — CID 145444441

About [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 145444441) has the molecular formula C21H34FN7O5P+ and a molecular weight of 514.52 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• PubChem CID: 145444441
• Molecular Formula: C21H34FN7O5P+
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.23
• IUPAC Name: [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
• SMILES: CCN(CC)c1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)C[C@@H]1C
• InChI: InChI=1S/C21H34FN7O5P/c1-7-28(8-2)16-15-17(26-20(23)25-16)29(11-24-15)18-13(5)9-21(22,34-18)10-32-35(31)27-14(6)19(30)33-12(3)4/h11-14,18H,7-10H2,1-6H3,(H,27,31)(H2,23,25,26)/q+1/t13-,14-,18+,21-/m0/s1
• InChIKey: JHDUDMNJWBPPBW-HCNNBSJSSA-N
• XLogP: 3.08
• TPSA: 146.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
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,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The IUPAC name of [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 145444441) is [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

What is the SMILES notation for [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The canonical SMILES for [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CCN(CC)c1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)C[C@@H]1C.

What is the InChIKey of [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

The InChIKey is JHDUDMNJWBPPBW-HCNNBSJSSA-N. The full InChI is InChI=1S/C21H34FN7O5P/c1-7-28(8-2)16-15-17(26-20(23)25-16)29(11-24-15)18-13(5)9-21(22,34-18)10-32-35(31)27-14(6)19(30)33-12(3)4/h11-14,18H,7-10H2,1-6H3,(H,27,31)(H2,23,25,26)/q+1/t13-,14-,18+,21-/m0/s1.

What are the key properties of [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?

[(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 514.52 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-[2-amino-6-(diethylamino)purin-9-yl]-2-fluoro-4-methyloxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 145444441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).