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

C21H26ClFN3O9P — CID 126676003

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 126676003) has the molecular formula C21H26ClFN3O9P and a molecular weight of 549.88 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 126676003
• Molecular Formula: C21H26ClFN3O9P
• Molecular Weight: 549.88 g/mol
• Exact Mass: 549.11
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1cccc(F)c1
• InChI: InChI=1S/C21H26ClFN3O9P/c1-11(2)33-20(29)12(3)25-36(31,35-14-6-4-5-13(23)9-14)32-10-15-18(28)17(22)19(34-15)26-8-7-16(27)24-21(26)30/h4-9,11-12,15,17-19,28H,10H2,1-3H3,(H,25,31)(H,24,27,30)/t12-,15+,17-,18+,19+,36?/m0/s1
• InChIKey: XLRGUEISLSZMHN-JSSSLWRASA-N
• XLogP: 1.67
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.88
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate (CID 126676003) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](Cl)[C@@H]1O)Oc1cccc(F)c1.

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

The InChIKey is XLRGUEISLSZMHN-JSSSLWRASA-N. The full InChI is InChI=1S/C21H26ClFN3O9P/c1-11(2)33-20(29)12(3)25-36(31,35-14-6-4-5-13(23)9-14)32-10-15-18(28)17(22)19(34-15)26-8-7-16(27)24-21(26)30/h4-9,11-12,15,17-19,28H,10H2,1-3H3,(H,25,31)(H,24,27,30)/t12-,15+,17-,18+,19+,36?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 549.88 g/mol, XLogP of 1.67, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(3-fluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 126676003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).