propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H36FN6O8P — CID 53326653

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53326653) has the molecular formula C26H36FN6O8P and a molecular weight of 610.58 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 53326653
• Molecular Formula: C26H36FN6O8P
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.23
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C26H36FN6O8P/c1-6-12-37-22-19-21(30-25(28)31-22)33(14-29-19)24-26(5,27)20(34)18(40-24)13-38-42(36,41-17-10-8-7-9-11-17)32-16(4)23(35)39-15(2)3/h7-11,14-16,18,20,24,34H,6,12-13H2,1-5H3,(H,32,36)(H2,28,30,31)/t16-,18+,20+,24+,26+,42?/m0/s1
• InChIKey: KLSWEAOSEULLNR-XYZMLQAVSA-N
• XLogP: 3.32
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53326653) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-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-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KLSWEAOSEULLNR-XYZMLQAVSA-N. The full InChI is InChI=1S/C26H36FN6O8P/c1-6-12-37-22-19-21(30-25(28)31-22)33(14-29-19)24-26(5,27)20(34)18(40-24)13-38-42(36,41-17-10-8-7-9-11-17)32-16(4)23(35)39-15(2)3/h7-11,14-16,18,20,24,34H,6,12-13H2,1-5H3,(H,32,36)(H2,28,30,31)/t16-,18+,20+,24+,26+,42?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 610.58 g/mol, XLogP of 3.32, 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-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53326653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).