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

C23H30FN6O7PS — CID 144840695

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

propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 144840695) has the molecular formula C23H30FN6O7PS and a molecular weight of 584.57 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 144840695
• Molecular Formula: C23H30FN6O7PS
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.16
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)N[P@](=S)(OC[C@H]1OC(n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H30FN6O7PS/c1-12(2)35-20(33)13(3)29-38(39,37-14-8-6-5-7-9-14)34-10-15-17(31)23(4,24)21(36-15)30-11-26-16-18(30)27-22(25)28-19(16)32/h5-9,11-13,15,17,21,31H,10H2,1-4H3,(H,29,39)(H3,25,27,28,32)/t13?,15-,17-,21?,23-,38+/m1/s1
• InChIKey: ZJPWPTPMFUEHKD-PSKYGRKESA-N
• XLogP: 1.94
• TPSA: 175.84 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	584.57
LogP ≤ 5	1.94
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 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 144840695) is propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

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

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

The InChIKey is ZJPWPTPMFUEHKD-PSKYGRKESA-N. The full InChI is InChI=1S/C23H30FN6O7PS/c1-12(2)35-20(33)13(3)29-38(39,37-14-8-6-5-7-9-14)34-10-15-17(31)23(4,24)21(36-15)30-11-26-16-18(30)27-22(25)28-19(16)32/h5-9,11-13,15,17,21,31H,10H2,1-4H3,(H,29,39)(H3,25,27,28,32)/t13?,15-,17-,21?,23-,38+/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 584.57 g/mol, XLogP of 1.94, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 144840695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).