propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H36ClFN7O7P — CID 137482446

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 137482446) has the molecular formula C26H36ClFN7O7P and a molecular weight of 644.04 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 137482446
• Molecular Formula: C26H36ClFN7O7P
• Molecular Weight: 644.04 g/mol
• Exact Mass: 643.21
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](CCl)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C26H36ClFN7O7P/c1-6-34(5)21-19-22(32-25(29)31-21)35(14-30-19)23-18(28)20(36)26(12-27,41-23)13-39-43(38,42-17-10-8-7-9-11-17)33-16(4)24(37)40-15(2)3/h7-11,14-16,18,20,23,36H,6,12-13H2,1-5H3,(H,33,38)(H2,29,31,32)/t16-,18+,20-,23+,26+,43-/m0/s1
• InChIKey: YENAVOIKJFENNE-HGSNWSPHSA-N
• XLogP: 3.20
• TPSA: 176.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.04
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 137482446) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCN(C)c1nc(N)nc2c1ncn2[C@@H]1O[C@](CCl)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is YENAVOIKJFENNE-HGSNWSPHSA-N. The full InChI is InChI=1S/C26H36ClFN7O7P/c1-6-34(5)21-19-22(32-25(29)31-21)35(14-30-19)23-18(28)20(36)26(12-27,41-23)13-39-43(38,42-17-10-8-7-9-11-17)33-16(4)24(37)40-15(2)3/h7-11,14-16,18,20,23,36H,6,12-13H2,1-5H3,(H,33,38)(H2,29,31,32)/t16-,18+,20-,23+,26+,43-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 644.04 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-[ethyl(methyl)amino]purin-9-yl]-2-(chloromethyl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 137482446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).