methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32FN6O7P — CID 122527357

About methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 122527357) has the molecular formula C24H32FN6O7P and a molecular weight of 566.53 g/mol. Its IUPAC name is methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 122527357
• Molecular Formula: C24H32FN6O7P
• Molecular Weight: 566.53 g/mol
• Exact Mass: 566.21
• IUPAC Name: methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H32FN6O7P/c1-14(22(33)35-6)29-39(34,38-16-10-8-7-9-11-16)36-12-17-19(32)24(3,25)23(37-17)31-13-26-18-20(30(4)5)27-15(2)28-21(18)31/h7-11,13-14,17,19,23,32H,12H2,1-6H3,(H,29,34)/t14-,17-,19-,23-,24-,39?/m1/s1
• InChIKey: LQLHKPYXWZBFPQ-AOYVXSJTSA-N
• XLogP: 2.54
• TPSA: 150.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	2.54
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 methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 122527357) is methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N(C)C)nc(C)nc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is LQLHKPYXWZBFPQ-AOYVXSJTSA-N. The full InChI is InChI=1S/C24H32FN6O7P/c1-14(22(33)35-6)29-39(34,38-16-10-8-7-9-11-16)36-12-17-19(32)24(3,25)23(37-17)31-13-26-18-20(30(4)5)27-15(2)28-21(18)31/h7-11,13-14,17,19,23,32H,12H2,1-6H3,(H,29,34)/t14-,17-,19-,23-,24-,39?/m1/s1.

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

methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.53 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 122527357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).