propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H32N3O9PS — CID 135158128

About propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135158128) has the molecular formula C22H32N3O9PS and a molecular weight of 545.55 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 135158128
• Molecular Formula: C22H32N3O9PS
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.16
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1S[C@@H](N2C=CC(=O)NC2O)[C@](C)(O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H32N3O9PS/c1-13(2)33-19(28)14(3)24-35(31,34-15-8-6-5-7-9-15)32-12-16-18(27)22(4,30)20(36-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20-21,27,29-30H,12H2,1-4H3,(H,23,26)(H,24,31)/t14-,16-,18-,20-,21?,22-,35?/m1/s1
• InChIKey: LGRJKMIZLDNHGL-XHLRSUSJSA-N
• XLogP: 0.89
• TPSA: 166.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
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 (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 135158128) is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1S[C@@H](N2C=CC(=O)NC2O)[C@](C)(O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is LGRJKMIZLDNHGL-XHLRSUSJSA-N. The full InChI is InChI=1S/C22H32N3O9PS/c1-13(2)33-19(28)14(3)24-35(31,34-15-8-6-5-7-9-15)32-12-16-18(27)22(4,30)20(36-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20-21,27,29-30H,12H2,1-4H3,(H,23,26)(H,24,31)/t14-,16-,18-,20-,21?,22-,35?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 545.55 g/mol, XLogP of 0.89, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)-4-methylthiolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135158128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).