propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C27H34FN6O6PS — CID 157304585

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 157304585) has the molecular formula C27H34FN6O6PS and a molecular weight of 620.64 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 157304585
• Molecular Formula: C27H34FN6O6PS
• Molecular Weight: 620.64 g/mol
• Exact Mass: 620.20
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(N(C)C)nc(C)nc21
• InChI: InChI=1S/C27H34FN6O6PS/c1-8-27(28)22(35)20(39-26(27)34-15-29-21-23(33(6)7)30-18(5)31-24(21)34)14-37-41(42,40-19-12-10-9-11-13-19)32-17(4)25(36)38-16(2)3/h1,9-13,15-17,20,22,26,35H,14H2,2-7H3,(H,32,42)/t17-,20+,22+,26+,27+,41+/m0/s1
• InChIKey: DMGILQMNZNXABL-ANBCJSLNSA-N
• XLogP: 3.05
• 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	620.64
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 157304585) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C#C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(N(C)C)nc(C)nc21.

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

The InChIKey is DMGILQMNZNXABL-ANBCJSLNSA-N. The full InChI is InChI=1S/C27H34FN6O6PS/c1-8-27(28)22(35)20(39-26(27)34-15-29-21-23(33(6)7)30-18(5)31-24(21)34)14-37-41(42,40-19-12-10-9-11-13-19)32-17(4)25(36)38-16(2)3/h1,9-13,15-17,20,22,26,35H,14H2,2-7H3,(H,32,42)/t17-,20+,22+,26+,27+,41+/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 620.64 g/mol, XLogP of 3.05, 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-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 157304585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).