propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H34F2N5O9P — CID 123679084

About propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123679084) has the molecular formula C25H34F2N5O9P and a molecular weight of 617.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123679084
• Molecular Formula: C25H34F2N5O9P
• Molecular Weight: 617.54 g/mol
• Exact Mass: 617.21
• IUPAC Name: propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(NC(=O)CN(C)C)nc2=O)C(F)(F)C1O)Oc1ccccc1
• InChI: InChI=1S/C25H34F2N5O9P/c1-15(2)39-22(35)16(3)30-42(37,41-17-9-7-6-8-10-17)38-14-18-21(34)25(26,27)23(40-18)32-12-11-19(29-24(32)36)28-20(33)13-31(4)5/h6-12,15-16,18,21,23,34H,13-14H2,1-5H3,(H,30,37)(H,28,29,33,36)
• InChIKey: MIWDGNHECHGTNE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 170.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
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-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123679084) is propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(NC(=O)CN(C)C)nc2=O)C(F)(F)C1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MIWDGNHECHGTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N5O9P/c1-15(2)39-22(35)16(3)30-42(37,41-17-9-7-6-8-10-17)38-14-18-21(34)25(26,27)23(40-18)32-12-11-19(29-24(32)36)28-20(33)13-31(4)5/h6-12,15-16,18,21,23,34H,13-14H2,1-5H3,(H,30,37)(H,28,29,33,36).

What are the key properties of propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 617.54 g/mol, XLogP of 1.77, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-[4-[[2-(dimethylamino)acetyl]amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123679084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).