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

C28H39FN7O8P — CID 122527459

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122527459) has the molecular formula C28H39FN7O8P and a molecular weight of 651.63 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122527459
• Molecular Formula: C28H39FN7O8P
• Molecular Weight: 651.63 g/mol
• Exact Mass: 651.26
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CNc1nc(NC(=O)C(C)C)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C28H39FN7O8P/c1-15(2)24(38)34-27-32-22(30-7)20-23(33-27)36(14-31-20)26-28(6,29)21(37)19(43-26)13-41-45(40,44-18-11-9-8-10-12-18)35-17(5)25(39)42-16(3)4/h8-12,14-17,19,21,26,37H,13H2,1-7H3,(H,35,40)(H2,30,32,33,34,38)/t17-,19+,21+,26+,28+,45?/m0/s1
• InChIKey: IJQYOLWTWUQHGN-WLZHMARCSA-N
• XLogP: 3.58
• TPSA: 188.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
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-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122527459) is propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

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

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

The InChIKey is IJQYOLWTWUQHGN-WLZHMARCSA-N. The full InChI is InChI=1S/C28H39FN7O8P/c1-15(2)24(38)34-27-32-22(30-7)20-23(33-27)36(14-31-20)26-28(6,29)21(37)19(43-26)13-41-45(40,44-18-11-9-8-10-12-18)35-17(5)25(39)42-16(3)4/h8-12,14-17,19,21,26,37H,13H2,1-7H3,(H,35,40)(H2,30,32,33,34,38)/t17-,19+,21+,26+,28+,45?/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 651.63 g/mol, XLogP of 3.58, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122527459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).