methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate

C21H22FN7O6 — CID 56967104

About methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate

methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 56967104) has the molecular formula C21H22FN7O6 and a molecular weight of 487.45 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate
• PubChem CID: 56967104
• Molecular Formula: C21H22FN7O6
• Molecular Weight: 487.45 g/mol
• Exact Mass: 487.16
• IUPAC Name: methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate
• SMILES: COC(=O)[C@H](Cc1cc2ccccc2[nH]1)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1
• InChI: InChI=1S/C21H22FN7O6/c1-34-19(32)14(9-12-8-11-4-2-3-5-13(11)24-12)25-15-6-7-29(20(33)26-15)18-16(22)17(31)21(10-30,35-18)27-28-23/h2-8,14,16-18,24,30-31H,9-10H2,1H3,(H,25,26,33)/t14-,16-,17-,18+,21+/m0/s1
• InChIKey: BLXQXIWFBPOOOH-MOMZRRJVSA-N
• XLogP: 1.15
• TPSA: 187.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.45
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate (CID 56967104) is methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate is COC(=O)[C@H](Cc1cc2ccccc2[nH]1)Nc1ccn([C@@H]2O[C@@](CO)(N=[N+]=[N-])[C@@H](O)[C@@H]2F)c(=O)n1.

What is the InChIKey of methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate?

The InChIKey is BLXQXIWFBPOOOH-MOMZRRJVSA-N. The full InChI is InChI=1S/C21H22FN7O6/c1-34-19(32)14(9-12-8-11-4-2-3-5-13(11)24-12)25-15-6-7-29(20(33)26-15)18-16(22)17(31)21(10-30,35-18)27-28-23/h2-8,14,16-18,24,30-31H,9-10H2,1H3,(H,25,26,33)/t14-,16-,17-,18+,21+/m0/s1.

What are the key properties of methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate?

methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 487.45 g/mol, XLogP of 1.15, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[1-[(2R,3S,4R,5R)-5-azido-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 56967104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).