propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C26H35F2N6O6PS — CID 158154982

About propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 158154982) has the molecular formula C26H35F2N6O6PS and a molecular weight of 628.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 158154982
• Molecular Formula: C26H35F2N6O6PS
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](F)(COP(=S)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1
• InChI: InChI=1S/C26H35F2N6O6PS/c1-15(2)38-22(35)16(3)32-41(42,40-18-11-9-8-10-12-18)37-13-26(28)23(36)25(5,27)24(39-26)34-14-29-19-20(33(6)7)30-17(4)31-21(19)34/h8-12,14-16,23-24,36H,13H2,1-7H3,(H,32,42)/t16-,23-,24+,25+,26+,41?/m0/s1
• InChIKey: ZLUIIZFBVSRIQI-SWZNPDTGSA-N
• XLogP: 3.73
• TPSA: 133.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 158154982) is propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](F)(COP(=S)(N[C@@H](C)C(=O)OC(C)C)Oc4ccccc4)[C@@H](O)[C@@]3(C)F)c2n1.

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

The InChIKey is ZLUIIZFBVSRIQI-SWZNPDTGSA-N. The full InChI is InChI=1S/C26H35F2N6O6PS/c1-15(2)38-22(35)16(3)32-41(42,40-18-11-9-8-10-12-18)37-13-26(28)23(36)25(5,27)24(39-26)34-14-29-19-20(33(6)7)30-17(4)31-21(19)34/h8-12,14-16,23-24,36H,13H2,1-7H3,(H,32,42)/t16-,23-,24+,25+,26+,41?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 628.64 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2S,3S,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 158154982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).