propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate

C22H28ClFN3O10P — CID 123583456

About propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 123583456) has the molecular formula C22H28ClFN3O10P and a molecular weight of 579.90 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 123583456
• Molecular Formula: C22H28ClFN3O10P
• Molecular Weight: 579.90 g/mol
• Exact Mass: 579.12
• IUPAC Name: propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
• SMILES: COc1ccccc1OP(=O)(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Cl)C1O
• InChI: InChI=1S/C22H28ClFN3O10P/c1-12(2)35-19(30)13(3)26-38(32,37-15-8-6-5-7-14(15)33-4)34-11-16-18(29)22(23,24)20(36-16)27-10-9-17(28)25-21(27)31/h5-10,12-13,16,18,20,29H,11H2,1-4H3,(H,26,32)(H,25,28,31)
• InChIKey: HVPVDSIRISCBPV-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.90
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate (CID 123583456) is propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate is COc1ccccc1OP(=O)(NC(C)C(=O)OC(C)C)OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Cl)C1O.

What is the InChIKey of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

The InChIKey is HVPVDSIRISCBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN3O10P/c1-12(2)35-19(30)13(3)26-38(32,37-15-8-6-5-7-14(15)33-4)34-11-16-18(29)22(23,24)20(36-16)27-10-9-17(28)25-21(27)31/h5-10,12-13,16,18,20,29H,11H2,1-4H3,(H,26,32)(H,25,28,31).

What are the key properties of propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

propan-2-yl 2-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 579.90 g/mol, XLogP of 1.84, 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-[[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 123583456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).