propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34FN6O6P — CID 139293840

About propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 139293840) has the molecular formula C25H34FN6O6P and a molecular weight of 564.56 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 139293840
• Molecular Formula: C25H34FN6O6P
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1[C@H](C)[C@@H](n2cnc3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H34FN6O6P/c1-14(2)37-24(34)16(4)31-39(35,38-17-9-7-6-8-10-17)36-11-18-15(3)20(25(5,26)21(18)33)32-13-30-19-22(27)28-12-29-23(19)32/h6-10,12-16,18,20-21,33H,11H2,1-5H3,(H,31,35)(H2,27,28,29)/t15-,16-,18-,20+,21+,25-,39-/m0/s1
• InChIKey: YPCJHTVTIWULOU-SMZMERNNSA-N
• XLogP: 3.44
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
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 propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 139293840) is propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1[C@H](C)[C@@H](n2cnc3c(N)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YPCJHTVTIWULOU-SMZMERNNSA-N. The full InChI is InChI=1S/C25H34FN6O6P/c1-14(2)37-24(34)16(4)31-39(35,38-17-9-7-6-8-10-17)36-11-18-15(3)20(25(5,26)21(18)33)32-13-30-19-22(27)28-12-29-23(19)32/h6-10,12-16,18,20-21,33H,11H2,1-5H3,(H,31,35)(H2,27,28,29)/t15-,16-,18-,20+,21+,25-,39-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 564.56 g/mol, XLogP of 3.44, 10 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-[[[(1R,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-3,5-dimethylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139293840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).