propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H35FN7O7P — CID 170127324

About propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170127324) has the molecular formula C25H35FN7O7P and a molecular weight of 595.57 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170127324
• Molecular Formula: C25H35FN7O7P
• Molecular Weight: 595.57 g/mol
• Exact Mass: 595.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(N)nc2c1ncn2C1(C)OC(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C25H35FN7O7P/c1-14(2)38-22(35)15(3)32-41(36,40-16-10-8-7-9-11-16)37-12-17-19(34)24(4,26)25(5,39-17)33-13-29-18-20(28-6)30-23(27)31-21(18)33/h7-11,13-15,17,19,34H,12H2,1-6H3,(H,32,36)(H3,27,28,30,31)/t15-,17?,19+,24+,25?,41+/m0/s1
• InChIKey: JUWJUBYHMXZQNE-VQPUANIKSA-N
• XLogP: 2.74
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170127324) is propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CNc1nc(N)nc2c1ncn2C1(C)OC(CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JUWJUBYHMXZQNE-VQPUANIKSA-N. The full InChI is InChI=1S/C25H35FN7O7P/c1-14(2)38-22(35)15(3)32-41(36,40-16-10-8-7-9-11-16)37-12-17-19(34)24(4,26)25(5,39-17)33-13-29-18-20(28-6)30-23(27)31-21(18)33/h7-11,13-15,17,19,34H,12H2,1-6H3,(H,32,36)(H3,27,28,30,31)/t15-,17?,19+,24+,25?,41+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 595.57 g/mol, XLogP of 2.74, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170127324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).