pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol

C120H165F5N30O35P5+5 — CID 159838272

About pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol

pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol (PubChem CID 159838272) has the molecular formula C120H165F5N30O35P5+5 and a molecular weight of 2837.67 g/mol. Its IUPAC name is pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol.

Molecular Properties

• Compound Name: pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
• PubChem CID: 159838272
• Molecular Formula: C120H165F5N30O35P5+5
• Molecular Weight: 2837.67 g/mol
• Exact Mass: 2836.06
• IUPAC Name: pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
• SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
• InChI: InChI=1S/5C18H27FN6O6P.5C6H6O/c5*1-9(2)30-16(27)10(3)24-32(28)29-6-11-13(26)18(4,19)17(31-11)25-8-23-12-14(20-5)21-7-22-15(12)25;5*7-6-4-2-1-3-5-6/h5*7-11,13,17,26H,6H2,1-5H3,(H,24,28)(H,20,21,22);5*1-5,7H/q5*+1;;;;;/t5*10-,11+,13+,17+,18+;;;;;/m00000...../s1
• InChIKey: NNGYKPRLCVYCTB-NSGRPUSMSA-N
• XLogP: 14.25
• TPSA: 849.75 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 60
• Rotatable Bonds: 45
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2837.67
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?

The IUPAC name of pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol (CID 159838272) is pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol.

What is the SMILES notation for pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?

The canonical SMILES for pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol is CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)[C@@H](O)[C@@]1(C)F.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.

What is the InChIKey of pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?

The InChIKey is NNGYKPRLCVYCTB-NSGRPUSMSA-N. The full InChI is InChI=1S/5C18H27FN6O6P.5C6H6O/c5*1-9(2)30-16(27)10(3)24-32(28)29-6-11-13(26)18(4,19)17(31-11)25-8-23-12-14(20-5)21-7-22-15(12)25;5*7-6-4-2-1-3-5-6/h5*7-11,13,17,26H,6H2,1-5H3,(H,24,28)(H,20,21,22);5*1-5,7H/q5*+1;;;;;/t5*10-,11+,13+,17+,18+;;;;;/m00000...../s1.

What are the key properties of pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol?

pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol has a molecular weight of 2837.67 g/mol, XLogP of 14.25, 45 rotatable bonds, 20 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol is sourced from PubChem (CID 159838272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).