propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate

C24H30FN6O6P — CID 177345570

About propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 177345570) has the molecular formula C24H30FN6O6P and a molecular weight of 548.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate
• PubChem CID: 177345570
• Molecular Formula: C24H30FN6O6P
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate
• SMILES: C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)[C@H](O)[C@H]1COP(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C24H30FN6O6P/c1-12(2)36-23(34)14(4)30-38(37-15-8-6-5-7-9-15)35-10-16-13(3)19(17(25)20(16)32)31-11-27-18-21(31)28-24(26)29-22(18)33/h5-9,11-12,14,16-17,19-20,30,32H,3,10H2,1-2,4H3,(H3,26,28,29,33)/t14-,16-,17?,19+,20+,38?/m0/s1
• InChIKey: QGJYXPWYTAXTIF-ATMAAIKHSA-N
• XLogP: 2.38
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
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-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 177345570) is propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate is C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C(F)[C@H](O)[C@H]1COP(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate?

The InChIKey is QGJYXPWYTAXTIF-ATMAAIKHSA-N. The full InChI is InChI=1S/C24H30FN6O6P/c1-12(2)36-23(34)14(4)30-38(37-15-8-6-5-7-9-15)35-10-16-13(3)19(17(25)20(16)32)31-11-27-18-21(31)28-24(26)29-22(18)33/h5-9,11-12,14,16-17,19-20,30,32H,3,10H2,1-2,4H3,(H3,26,28,29,33)/t14-,16-,17?,19+,20+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 548.51 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 177345570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).