propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate

C22H30ClFN3O10P — CID 130254167

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate (PubChem CID 130254167) has the molecular formula C22H30ClFN3O10P and a molecular weight of 581.92 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
• PubChem CID: 130254167
• Molecular Formula: C22H30ClFN3O10P
• Molecular Weight: 581.92 g/mol
• Exact Mass: 581.13
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate
• SMILES: COc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)NC2O)[C@@](F)(Cl)[C@@H]1O
• InChI: InChI=1S/C22H30ClFN3O10P/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/h5-10,12-13,16,18,20-21,29,31H,11H2,1-4H3,(H,25,28)(H,26,32)/t13-,16+,18+,20+,21?,22+,38?/m0/s1
• InChIKey: KQIBOUXRJTZVSU-OLAWDTHDSA-N
• XLogP: 1.34
• TPSA: 165.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.92
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
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 (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate (CID 130254167) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate is COc1ccccc1OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](N2C=CC(=O)NC2O)[C@@](F)(Cl)[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

The InChIKey is KQIBOUXRJTZVSU-OLAWDTHDSA-N. The full InChI is InChI=1S/C22H30ClFN3O10P/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/h5-10,12-13,16,18,20-21,29,31H,11H2,1-4H3,(H,25,28)(H,26,32)/t13-,16+,18+,20+,21?,22+,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate has a molecular weight of 581.92 g/mol, XLogP of 1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-(2-methoxyphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 130254167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).