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

C26H34FN6O7P — CID 156841743

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156841743) has the molecular formula C26H34FN6O7P and a molecular weight of 592.57 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156841743
• Molecular Formula: C26H34FN6O7P
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.22
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C26H34FN6O7P/c1-15(2)38-24(35)16(3)32-41(36,40-18-8-6-5-7-9-18)37-12-19-21(34)26(4,27)25(39-19)33-14-30-20-22(31-17-10-11-17)28-13-29-23(20)33/h5-9,13-17,19,21,25,34H,10-12H2,1-4H3,(H,32,36)(H,28,29,31)/t16-,19-,21-,25-,26-,41?/m1/s1
• InChIKey: YWIPXISNYKPFQQ-LJVBYXLGSA-N
• XLogP: 3.52
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156841743) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is YWIPXISNYKPFQQ-LJVBYXLGSA-N. The full InChI is InChI=1S/C26H34FN6O7P/c1-15(2)38-24(35)16(3)32-41(36,40-18-8-6-5-7-9-18)37-12-19-21(34)26(4,27)25(39-19)33-14-30-20-22(31-17-10-11-17)28-13-29-23(20)33/h5-9,13-17,19,21,25,34H,10-12H2,1-4H3,(H,32,36)(H,28,29,31)/t16-,19-,21-,25-,26-,41?/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 592.57 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156841743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).