benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H29F3N3O9P — CID 170689050

About benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate

benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 170689050) has the molecular formula C30H29F3N3O9P and a molecular weight of 663.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 170689050
• Molecular Formula: C30H29F3N3O9P
• Molecular Weight: 663.54 g/mol
• Exact Mass: 663.16
• IUPAC Name: benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@H](C(F)F)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29F3N3O9P/c1-17(29(39)42-16-18-8-3-2-4-9-18)35-46(41,44-23-13-7-11-19-10-5-6-12-20(19)23)45-26(27(32)33)25-22(37)14-24(43-25)36-15-21(31)28(38)34-30(36)40/h2-13,15,17,22,24-27,37H,14,16H2,1H3,(H,35,41)(H,34,38,40)/t17-,22?,24+,25-,26-,46+/m0/s1
• InChIKey: WHBGPXQEAGXCME-WXLKZPOJSA-N
• XLogP: 4.04
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.54
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 170689050) is benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(Oc1cccc2ccccc12)O[C@H](C(F)F)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)CC1O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is WHBGPXQEAGXCME-WXLKZPOJSA-N. The full InChI is InChI=1S/C30H29F3N3O9P/c1-17(29(39)42-16-18-8-3-2-4-9-18)35-46(41,44-23-13-7-11-19-10-5-6-12-20(19)23)45-26(27(32)33)25-22(37)14-24(43-25)36-15-21(31)28(38)34-30(36)40/h2-13,15,17,22,24-27,37H,14,16H2,1H3,(H,35,41)(H,34,38,40)/t17-,22?,24+,25-,26-,46+/m0/s1.

What are the key properties of benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate?

benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 663.54 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[(1S)-2,2-difluoro-1-[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170689050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).