propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C27H32N3O9P — CID 145052967

About propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 145052967) has the molecular formula C27H32N3O9P and a molecular weight of 573.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 145052967
• Molecular Formula: C27H32N3O9P
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C=C[C@@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C27H32N3O9P/c1-5-27(15-21(31)24(38-27)30-14-13-23(32)28-26(30)34)16-36-40(35,29-18(4)25(33)37-17(2)3)39-22-12-8-10-19-9-6-7-11-20(19)22/h5-14,17-18,21,24,31H,1,15-16H2,2-4H3,(H,29,35)(H,28,32,34)/t18-,21+,24+,27-,40?/m0/s1
• InChIKey: XZBMEDJZEHJMEE-BSZDQUHISA-N
• XLogP: 3.03
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 145052967) is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C=C[C@@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2cccc3ccccc23)C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is XZBMEDJZEHJMEE-BSZDQUHISA-N. The full InChI is InChI=1S/C27H32N3O9P/c1-5-27(15-21(31)24(38-27)30-14-13-23(32)28-26(30)34)16-36-40(35,29-18(4)25(33)37-17(2)3)39-22-12-8-10-19-9-6-7-11-20(19)22/h5-14,17-18,21,24,31H,1,15-16H2,2-4H3,(H,29,35)(H,28,32,34)/t18-,21+,24+,27-,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 573.54 g/mol, XLogP of 3.03, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145052967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).