propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28FN6O9P — CID 90444974

About propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90444974) has the molecular formula C22H28FN6O9P and a molecular weight of 570.47 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90444974
• Molecular Formula: C22H28FN6O9P
• Molecular Weight: 570.47 g/mol
• Exact Mass: 570.16
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C22H28FN6O9P/c1-12(2)36-19(32)13(3)26-39(34,38-14-8-6-5-7-9-14)35-11-16-17(30)22(4,27-28-24)20(37-16)29-10-15(23)18(31)25-21(29)33/h5-10,12-13,16-17,20,30H,11H2,1-4H3,(H,26,34)(H,25,31,33)/t13-,16-,17-,20-,22-,39-/m1/s1
• InChIKey: ANHYGQRNAVNKFC-XPJZOOLZSA-N
• XLogP: 2.14
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90444974) is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ANHYGQRNAVNKFC-XPJZOOLZSA-N. The full InChI is InChI=1S/C22H28FN6O9P/c1-12(2)36-19(32)13(3)26-39(34,38-14-8-6-5-7-9-14)35-11-16-17(30)22(4,27-28-24)20(37-16)29-10-15(23)18(31)25-21(29)33/h5-10,12-13,16-17,20,30H,11H2,1-4H3,(H,26,34)(H,25,31,33)/t13-,16-,17-,20-,22-,39-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 570.47 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 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)-4-azido-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90444974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).