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

C22H26FN6O6P — CID 71533662

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

methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 71533662) has the molecular formula C22H26FN6O6P and a molecular weight of 520.46 g/mol. Its IUPAC name is methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 71533662
• Molecular Formula: C22H26FN6O6P
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@H](O)[C@H]1COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1
• InChI: InChI=1S/C22H26FN6O6P/c1-12-15(19(30)16(23)18(12)29-11-27-17-20(24)25-10-26-21(17)29)9-34-36(32,28-13(2)22(31)33-3)35-14-7-5-4-6-8-14/h4-8,10-11,13,15-16,18-19,30H,1,9H2,2-3H3,(H,28,32)(H2,24,25,26)/t13-,15-,16+,18+,19+,36?/m0/s1
• InChIKey: POBLQHUCZZQDHY-VXJGCUOCSA-N
• XLogP: 2.19
• TPSA: 163.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.19
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 methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 71533662) is methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@@H](n2cnc3c(N)ncnc32)[C@@H](F)[C@H](O)[C@H]1COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccccc1.

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

The InChIKey is POBLQHUCZZQDHY-VXJGCUOCSA-N. The full InChI is InChI=1S/C22H26FN6O6P/c1-12-15(19(30)16(23)18(12)29-11-27-17-20(24)25-10-26-21(17)29)9-34-36(32,28-13(2)22(31)33-3)35-14-7-5-4-6-8-14/h4-8,10-11,13,15-16,18-19,30H,1,9H2,2-3H3,(H,28,32)(H2,24,25,26)/t13-,15-,16+,18+,19+,36?/m0/s1.

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

methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 520.46 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(1R,2R,3R,4R)-4-(6-aminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 71533662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).