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

C27H37FN7O7P — CID 122532098

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclobutylamino)purin-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-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122532098) has the molecular formula C27H37FN7O7P and a molecular weight of 621.61 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclobutylamino)purin-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-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122532098
• Molecular Formula: C27H37FN7O7P
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H37FN7O7P/c1-15(2)40-24(37)16(3)34-43(38,42-18-11-6-5-7-12-18)39-13-19-21(36)27(4,28)25(41-19)35-14-30-20-22(31-17-9-8-10-17)32-26(29)33-23(20)35/h5-7,11-12,14-17,19,21,25,36H,8-10,13H2,1-4H3,(H,34,38)(H3,29,31,32,33)/t16-,19+,21+,25+,27+,43?/m0/s1
• InChIKey: SEUKVXHMNNLVMN-YLFSJPCFSA-N
• XLogP: 3.49
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
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-(cyclobutylamino)purin-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-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122532098) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclobutylamino)purin-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-(cyclobutylamino)purin-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-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is SEUKVXHMNNLVMN-YLFSJPCFSA-N. The full InChI is InChI=1S/C27H37FN7O7P/c1-15(2)40-24(37)16(3)34-43(38,42-18-11-6-5-7-12-18)39-13-19-21(36)27(4,28)25(41-19)35-14-30-20-22(31-17-9-8-10-17)32-26(29)33-23(20)35/h5-7,11-12,14-17,19,21,25,36H,8-10,13H2,1-4H3,(H,34,38)(H3,29,31,32,33)/t16-,19+,21+,25+,27+,43?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclobutylamino)purin-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-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 621.61 g/mol, XLogP of 3.49, 12 rotatable bonds, 4 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-(cyclobutylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122532098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).