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

C24H33FN7O6P — CID 139294022

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

propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 139294022) has the molecular formula C24H33FN7O6P and a molecular weight of 565.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 139294022
• Molecular Formula: C24H33FN7O6P
• Molecular Weight: 565.54 g/mol
• Exact Mass: 565.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]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)nc(N)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H33FN7O6P/c1-12(2)37-23(34)14(4)31-39(35,38-15-8-6-5-7-9-15)36-10-16-13(3)19(17(25)20(16)33)32-11-28-18-21(26)29-24(27)30-22(18)32/h5-9,11-14,16-17,19-20,33H,10H2,1-4H3,(H,31,35)(H4,26,27,29,30)/t13-,14+,16+,17+,19-,20-,39+/m1/s1
• InChIKey: LEDLRGMLNIWEBA-SFRZDEDMSA-N
• XLogP: 2.63
• TPSA: 189.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
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 (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 139294022) is propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]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)nc(N)nc32)[C@H](F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is LEDLRGMLNIWEBA-SFRZDEDMSA-N. The full InChI is InChI=1S/C24H33FN7O6P/c1-12(2)37-23(34)14(4)31-39(35,38-15-8-6-5-7-9-15)36-10-16-13(3)19(17(25)20(16)33)32-11-28-18-21(26)29-24(27)30-22(18)32/h5-9,11-14,16-17,19-20,33H,10H2,1-4H3,(H,31,35)(H4,26,27,29,30)/t13-,14+,16+,17+,19-,20-,39+/m1/s1.

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

propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.54 g/mol, XLogP of 2.63, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1R,2R,3S,4R,5R)-4-(2,6-diaminopurin-9-yl)-3-fluoro-2-hydroxy-5-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 139294022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).