2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C25H25F3N5O10P — CID 159577776

About 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 159577776) has the molecular formula C25H25F3N5O10P and a molecular weight of 643.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 159577776
• Molecular Formula: C25H25F3N5O10P
• Molecular Weight: 643.47 g/mol
• Exact Mass: 643.13
• IUPAC Name: 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(F)(F)F
• InChI: InChI=1S/C25H25F3N5O10P/c1-14(23(38)40-13-25(26,27)28)30-44(39,43-18-8-4-6-15-5-2-3-7-17(15)18)41-12-24(31-32-29)21(37)20(36)22(42-24)33-10-9-16(34)11-19(33)35/h2-10,14,20-22,36-37H,11-13H2,1H3,(H,30,39)/t14-,20+,21-,22+,24+,44?/m0/s1
• InChIKey: MIPXBGCISKOBLY-LVANSGAKSA-N
• XLogP: 2.83
• TPSA: 209.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.47
LogP ≤ 5	2.83
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 159577776) is 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is MIPXBGCISKOBLY-LVANSGAKSA-N. The full InChI is InChI=1S/C25H25F3N5O10P/c1-14(23(38)40-13-25(26,27)28)30-44(39,43-18-8-4-6-15-5-2-3-7-17(15)18)41-12-24(31-32-29)21(37)20(36)22(42-24)33-10-9-16(34)11-19(33)35/h2-10,14,20-22,36-37H,11-13H2,1H3,(H,30,39)/t14-,20+,21-,22+,24+,44?/m0/s1.

What are the key properties of 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 643.47 g/mol, XLogP of 2.83, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl (2S)-2-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159577776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).