propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C22H35F2N4O10P — CID 123681577

About propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 123681577) has the molecular formula C22H35F2N4O10P and a molecular weight of 584.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• PubChem CID: 123681577
• Molecular Formula: C22H35F2N4O10P
• Molecular Weight: 584.51 g/mol
• Exact Mass: 584.21
• IUPAC Name: propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)CC(O)C(n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C22H35F2N4O10P/c1-11(2)36-18(31)13(5)26-39(34,27-14(6)19(32)37-12(3)4)35-10-22(20(23)24)9-15(29)17(38-22)28-8-7-16(30)25-21(28)33/h7-8,11-15,17,20,29H,9-10H2,1-6H3,(H,25,30,33)(H2,26,27,34)
• InChIKey: QERHVMKDGIPHSC-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	4
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-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 123681577) is propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(NC(C)C(=O)OC(C)C)OCC1(C(F)F)CC(O)C(n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The InChIKey is QERHVMKDGIPHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F2N4O10P/c1-11(2)36-18(31)13(5)26-39(34,27-14(6)19(32)37-12(3)4)35-10-22(20(23)24)9-15(29)17(38-22)28-8-7-16(30)25-21(28)33/h7-8,11-15,17,20,29H,9-10H2,1-6H3,(H,25,30,33)(H2,26,27,34).

What are the key properties of propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 584.51 g/mol, XLogP of 0.80, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[2-(difluoromethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 123681577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).