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

C25H35FN7O6PS — CID 122532091

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 122532091) has the molecular formula C25H35FN7O6PS and a molecular weight of 611.64 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 122532091
• Molecular Formula: C25H35FN7O6PS
• Molecular Weight: 611.64 g/mol
• Exact Mass: 611.21
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H35FN7O6PS/c1-14(2)37-22(35)15(3)31-40(41,39-16-10-8-7-9-11-16)36-12-17-19(34)25(4,26)23(38-17)33-13-28-18-20(32(5)6)29-24(27)30-21(18)33/h7-11,13-15,17,19,23,34H,12H2,1-6H3,(H,31,41)(H2,27,29,30)/t15-,17-,19-,23-,25-,40-/m1/s1
• InChIKey: JNIOVEFGLOPFDR-LGGCQXCWSA-N
• XLogP: 2.71
• TPSA: 159.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.64
LogP ≤ 5	2.71
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 (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 122532091) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=S)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(N)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is JNIOVEFGLOPFDR-LGGCQXCWSA-N. The full InChI is InChI=1S/C25H35FN7O6PS/c1-14(2)37-22(35)15(3)31-40(41,39-16-10-8-7-9-11-16)36-12-17-19(34)25(4,26)23(38-17)33-13-28-18-20(32(5)6)29-24(27)30-21(18)33/h7-11,13-15,17,19,23,34H,12H2,1-6H3,(H,31,41)(H2,27,29,30)/t15-,17-,19-,23-,25-,40-/m1/s1.

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

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 611.64 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 122532091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).