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

C25H33FN5O7PS — CID 66800750

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 66800750) has the molecular formula C25H33FN5O7PS and a molecular weight of 597.61 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 66800750
• Molecular Formula: C25H33FN5O7PS
• Molecular Weight: 597.61 g/mol
• Exact Mass: 597.18
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C25H33FN5O7PS/c1-14(2)36-23(33)15(3)30-39(40,38-17-10-8-7-9-11-17)35-12-18-20(32)25(5,26)24(37-18)31-13-27-19-21(31)28-16(4)29-22(19)34-6/h7-11,13-15,18,20,24,32H,12H2,1-6H3,(H,30,40)/t15?,18-,20-,24-,25-,39?/m1/s1
• InChIKey: YKRPGTUXAMSBFM-UIAXLORLSA-N
• XLogP: 3.38
• TPSA: 139.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.61
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
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,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 66800750) is propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is COc1nc(C)nc2c1ncn2[C@@H]1O[C@H](COP(=S)(NC(C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is YKRPGTUXAMSBFM-UIAXLORLSA-N. The full InChI is InChI=1S/C25H33FN5O7PS/c1-14(2)36-23(33)15(3)30-39(40,38-17-10-8-7-9-11-17)35-12-18-20(32)25(5,26)24(37-18)31-13-27-19-21(31)28-16(4)29-22(19)34-6/h7-11,13-15,18,20,24,32H,12H2,1-6H3,(H,30,40)/t15?,18-,20-,24-,25-,39?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 597.61 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-5-(6-methoxy-2-methylpurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 66800750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).