propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H29ClFN4O8P — CID 144853994

About propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 144853994) has the molecular formula C23H29ClFN4O8P and a molecular weight of 574.93 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144853994
• Molecular Formula: C23H29ClFN4O8P
• Molecular Weight: 574.93 g/mol
• Exact Mass: 574.14
• IUPAC Name: propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OCC1OC2(CC2n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H29ClFN4O8P/c1-13(2)35-20(31)14(3)28-38(33,37-15-7-5-4-6-8-15)34-12-16-19(30)23(24,25)22(36-16)11-17(22)29-10-9-18(26)27-21(29)32/h4-10,13-14,16-17,19,30H,11-12H2,1-3H3,(H,28,33)(H2,26,27,32)/t14-,16?,17?,19-,22?,23+,38-/m1/s1
• InChIKey: SQALCUVVYHGBGG-GCSLYSQESA-N
• XLogP: 2.31
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.93
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
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 (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 144853994) is propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OCC1OC2(CC2n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is SQALCUVVYHGBGG-GCSLYSQESA-N. The full InChI is InChI=1S/C23H29ClFN4O8P/c1-13(2)35-20(31)14(3)28-38(33,37-15-7-5-4-6-8-15)34-12-16-19(30)23(24,25)22(36-16)11-17(22)29-10-9-18(26)27-21(29)32/h4-10,13-14,16-17,19,30H,11-12H2,1-3H3,(H,28,33)(H2,26,27,32)/t14-,16?,17?,19-,22?,23+,38-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 574.93 g/mol, XLogP of 2.31, 10 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-[[[(6R,7R)-2-(4-amino-2-oxopyrimidin-1-yl)-7-chloro-7-fluoro-6-hydroxy-4-oxaspiro[2.4]heptan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144853994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).