propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32FN6O6P — CID 156903586

About propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156903586) has the molecular formula C25H32FN6O6P and a molecular weight of 562.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156903586
• Molecular Formula: C25H32FN6O6P
• Molecular Weight: 562.54 g/mol
• Exact Mass: 562.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1[C@@H](n2cnc3c(N)ncnc32)C[C@H](O)[C@@]1(CF)COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C25H32FN6O6P/c1-15(2)37-24(34)17(4)31-39(35,38-18-8-6-5-7-9-18)36-12-25(11-26)16(3)19(10-20(25)33)32-14-30-21-22(27)28-13-29-23(21)32/h5-9,13-15,17,19-20,33H,3,10-12H2,1-2,4H3,(H,31,35)(H2,27,28,29)/t17-,19-,20-,25-,39?/m0/s1
• InChIKey: NMIODTBVXXQTMR-FKXFNLSCSA-N
• XLogP: 3.36
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156903586) is propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@@H](n2cnc3c(N)ncnc32)C[C@H](O)[C@@]1(CF)COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is NMIODTBVXXQTMR-FKXFNLSCSA-N. The full InChI is InChI=1S/C25H32FN6O6P/c1-15(2)37-24(34)17(4)31-39(35,38-18-8-6-5-7-9-18)36-12-25(11-26)16(3)19(10-20(25)33)32-14-30-21-22(27)28-13-29-23(21)32/h5-9,13-15,17,19-20,33H,3,10-12H2,1-2,4H3,(H,31,35)(H2,27,28,29)/t17-,19-,20-,25-,39?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 562.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1S,3S,5S)-3-(6-aminopurin-9-yl)-1-(fluoromethyl)-5-hydroxy-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156903586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).