2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

C20H21FN7O7PS — CID 118674197

About 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid

2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 118674197) has the molecular formula C20H21FN7O7PS and a molecular weight of 553.47 g/mol. Its IUPAC name is 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• PubChem CID: 118674197
• Molecular Formula: C20H21FN7O7PS
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.09
• IUPAC Name: 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
• SMILES: CC(NP(=O)(OC[C@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21FN7O7PS/c1-10(19(30)31)26-36(32,35-11-5-3-2-4-6-11)33-8-20(27-28-23)17(29)13(21)15(34-20)12-7-37-16-14(12)24-9-25-18(16)22/h2-7,9-10,13,15,17,29H,8H2,1H3,(H,26,32)(H,30,31)(H2,22,24,25)/t10?,13-,15-,17-,20-,36?/m0/s1
• InChIKey: OZOSBFHBTZLMDA-ZHYJPPLZSA-N
• XLogP: 3.32
• TPSA: 214.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The IUPAC name of 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid (CID 118674197) is 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The canonical SMILES for 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is CC(NP(=O)(OC[C@]1(N=[N+]=[N-])O[C@@H](c2csc3c(N)ncnc23)[C@H](F)[C@@H]1O)Oc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

The InChIKey is OZOSBFHBTZLMDA-ZHYJPPLZSA-N. The full InChI is InChI=1S/C20H21FN7O7PS/c1-10(19(30)31)26-36(32,35-11-5-3-2-4-6-11)33-8-20(27-28-23)17(29)13(21)15(34-20)12-7-37-16-14(12)24-9-25-18(16)22/h2-7,9-10,13,15,17,29H,8H2,1H3,(H,26,32)(H,30,31)(H2,22,24,25)/t10?,13-,15-,17-,20-,36?/m0/s1.

What are the key properties of 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid?

2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 553.47 g/mol, XLogP of 3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S,3R,4R,5S)-5-(4-aminothieno[3,2-d]pyrimidin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 118674197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).