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

C22H26ClF4N4O8P — CID 123163683

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

propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 123163683) has the molecular formula C22H26ClF4N4O8P and a molecular weight of 616.89 g/mol. Its IUPAC name is propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 123163683
• Molecular Formula: C22H26ClF4N4O8P
• Molecular Weight: 616.89 g/mol
• Exact Mass: 616.11
• IUPAC Name: propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cc(Cl)c(N)nc2=O)C(F)(F)C1O)Oc1ccccc1
• InChI: InChI=1S/C22H26ClF4N4O8P/c1-11(2)37-16(32)12(3)30-40(35,39-13-7-5-4-6-8-13)36-10-21(18(24)25)17(33)22(26,27)19(38-21)31-9-14(23)15(28)29-20(31)34/h4-9,11-12,17-19,33H,10H2,1-3H3,(H,30,35)(H2,28,29,34)
• InChIKey: QXACQBIARFTGOJ-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.89
LogP ≤ 5	3.14
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 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 123163683) is propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(OCC1(C(F)F)OC(n2cc(Cl)c(N)nc2=O)C(F)(F)C1O)Oc1ccccc1.

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

The InChIKey is QXACQBIARFTGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF4N4O8P/c1-11(2)37-16(32)12(3)30-40(35,39-13-7-5-4-6-8-13)36-10-21(18(24)25)17(33)22(26,27)19(38-21)31-9-14(23)15(28)29-20(31)34/h4-9,11-12,17-19,33H,10H2,1-3H3,(H,30,35)(H2,28,29,34).

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

propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 616.89 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[5-(4-amino-5-chloro-2-oxopyrimidin-1-yl)-2-(difluoromethyl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 123163683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).