propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H36F2N7O7P — CID 138647032

About propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 138647032) has the molecular formula C27H36F2N7O7P and a molecular weight of 639.60 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 138647032
• Molecular Formula: C27H36F2N7O7P
• Molecular Weight: 639.60 g/mol
• Exact Mass: 639.24
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(F)O[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H36F2N7O7P/c1-16(2)41-22(37)17(3)34-44(39,43-18-10-6-5-7-11-18)40-14-27(29)23(38)26(4,28)24(42-27)36-15-31-19-20(35-12-8-9-13-35)32-25(30)33-21(19)36/h5-7,10-11,15-17,23-24,38H,8-9,12-14H2,1-4H3,(H,34,39)(H2,30,32,33)/t17-,23-,24+,26+,27+,44?/m0/s1
• InChIKey: ZOCFNSWPSVMXOZ-AVDLYYPHSA-N
• XLogP: 3.43
• TPSA: 176.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.60
LogP ≤ 5	3.43
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-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 138647032) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@]1(F)O[C@@H](n2cnc3c(N4CCCC4)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ZOCFNSWPSVMXOZ-AVDLYYPHSA-N. The full InChI is InChI=1S/C27H36F2N7O7P/c1-16(2)41-22(37)17(3)34-44(39,43-18-10-6-5-7-11-18)40-14-27(29)23(38)26(4,28)24(42-27)36-15-31-19-20(35-12-8-9-13-35)32-25(30)33-21(19)36/h5-7,10-11,15-17,23-24,38H,8-9,12-14H2,1-4H3,(H,34,39)(H2,30,32,33)/t17-,23-,24+,26+,27+,44?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 639.60 g/mol, XLogP of 3.43, 11 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-[[[(2S,3S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 138647032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).