propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30FN6O7P — CID 136630095

About propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 136630095) has the molecular formula C23H30FN6O7P and a molecular weight of 552.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 136630095
• Molecular Formula: C23H30FN6O7P
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.19
• IUPAC Name: propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1CC(C)(F)C(n2cnc3c(=O)[nH]c(N)nc32)O1)Oc1ccccc1
• InChI: InChI=1S/C23H30FN6O7P/c1-13(2)35-20(32)14(3)29-38(33,37-15-8-6-5-7-9-15)34-11-16-10-23(4,24)21(36-16)30-12-26-17-18(30)27-22(25)28-19(17)31/h5-9,12-14,16,21H,10-11H2,1-4H3,(H,29,33)(H3,25,27,28,31)/t14-,16?,21?,23?,38-/m0/s1
• InChIKey: WBOYKIOEYJVPDV-SIAYBNFYSA-N
• XLogP: 2.85
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	2.85
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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 136630095) is propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OCC1CC(C)(F)C(n2cnc3c(=O)[nH]c(N)nc32)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is WBOYKIOEYJVPDV-SIAYBNFYSA-N. The full InChI is InChI=1S/C23H30FN6O7P/c1-13(2)35-20(32)14(3)29-38(33,37-15-8-6-5-7-9-15)34-11-16-10-23(4,24)21(36-16)30-12-26-17-18(30)27-22(25)28-19(17)31/h5-9,12-14,16,21H,10-11H2,1-4H3,(H,29,33)(H3,25,27,28,31)/t14-,16?,21?,23?,38-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 552.50 g/mol, XLogP of 2.85, 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-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 136630095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).