propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H28ClFN5O7P — CID 166015753

About propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015753) has the molecular formula C23H28ClFN5O7P and a molecular weight of 571.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166015753
• Molecular Formula: C23H28ClFN5O7P
• Molecular Weight: 571.93 g/mol
• Exact Mass: 571.14
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: Cc1nc2nccnc2n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl
• InChI: InChI=1S/C23H28ClFN5O7P/c1-13(2)35-21(32)14(3)29-38(33,37-16-8-6-5-7-9-16)34-12-17-18(31)23(24,25)22(36-17)30-15(4)28-19-20(30)27-11-10-26-19/h5-11,13-14,17-18,22,31H,12H2,1-4H3,(H,29,33)/t14-,17+,18+,22+,23+,38-/m0/s1
• InChIKey: HUUUVDYJDKGMLE-CSJGYEOBSA-N
• XLogP: 3.43
• TPSA: 146.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.93
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015753) is propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]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-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is Cc1nc2nccnc2n1[C@@H]1O[C@H](CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@]1(F)Cl.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HUUUVDYJDKGMLE-CSJGYEOBSA-N. The full InChI is InChI=1S/C23H28ClFN5O7P/c1-13(2)35-21(32)14(3)29-38(33,37-16-8-6-5-7-9-16)34-12-17-18(31)23(24,25)22(36-17)30-15(4)28-19-20(30)27-11-10-26-19/h5-11,13-14,17-18,22,31H,12H2,1-4H3,(H,29,33)/t14-,17+,18+,22+,23+,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-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-4-chloro-4-fluoro-3-hydroxy-5-(2-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 571.93 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 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-methylimidazo[4,5-b]pyrazin-3-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).