propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

C22H29FN3O5PS2 — CID 144807321

About propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 144807321) has the molecular formula C22H29FN3O5PS2 and a molecular weight of 529.60 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
• PubChem CID: 144807321
• Molecular Formula: C22H29FN3O5PS2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.13
• IUPAC Name: propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(OCC1CC(C)(F)C(n2ccc(=S)[nH]c2=S)O1)Oc1ccccc1
• InChI: InChI=1S/C22H29FN3O5PS2/c1-14(2)29-19(27)15(3)25-32(31-16-8-6-5-7-9-16)28-13-17-12-22(4,23)20(30-17)26-11-10-18(33)24-21(26)34/h5-11,14-15,17,20,25H,12-13H2,1-4H3,(H,24,33,34)
• InChIKey: AAWRHLDCNVDZLT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 86.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 144807321) is propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is CC(C)OC(=O)C(C)NP(OCC1CC(C)(F)C(n2ccc(=S)[nH]c2=S)O1)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?

The InChIKey is AAWRHLDCNVDZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN3O5PS2/c1-14(2)29-19(27)15(3)25-32(31-16-8-6-5-7-9-16)28-13-17-12-22(4,23)20(30-17)26-11-10-18(33)24-21(26)34/h5-11,14-15,17,20,25H,12-13H2,1-4H3,(H,24,33,34).

What are the key properties of propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?

propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 529.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 144807321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).