propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C25H33ClFN6O6PS — CID 134165559

About propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 134165559) has the molecular formula C25H33ClFN6O6PS and a molecular weight of 631.07 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 134165559
• Molecular Formula: C25H33ClFN6O6PS
• Molecular Weight: 631.07 g/mol
• Exact Mass: 630.16
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1F
• InChI: InChI=1S/C25H33ClFN6O6PS/c1-14(2)37-24(35)15(3)32-40(41,39-17-9-7-6-8-10-17)36-12-25(11-26)20(34)18(27)23(38-25)33-13-29-19-21(28-5)30-16(4)31-22(19)33/h6-10,13-15,18,20,23,34H,11-12H2,1-5H3,(H,32,41)(H,28,30,31)/t15-,18+,20-,23+,25+,40?/m0/s1
• InChIKey: LMOSGUOIFONUPN-OCMQZHIGSA-N
• XLogP: 3.63
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.07
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 134165559) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CNc1nc(C)nc2c1ncn2[C@@H]1O[C@](CCl)(COP(=S)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@H]1F.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is LMOSGUOIFONUPN-OCMQZHIGSA-N. The full InChI is InChI=1S/C25H33ClFN6O6PS/c1-14(2)37-24(35)15(3)32-40(41,39-17-9-7-6-8-10-17)36-12-25(11-26)20(34)18(27)23(38-25)33-13-29-19-21(28-5)30-16(4)31-22(19)33/h6-10,13-15,18,20,23,34H,11-12H2,1-5H3,(H,32,41)(H,28,30,31)/t15-,18+,20-,23+,25+,40?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 631.07 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 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)-2-(chloromethyl)-4-fluoro-3-hydroxy-5-[2-methyl-6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 134165559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).