methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30FN6O7P — CID 68660799

About methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 68660799) has the molecular formula C24H30FN6O7P and a molecular weight of 564.51 g/mol. Its IUPAC name is methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 68660799
• Molecular Formula: C24H30FN6O7P
• Molecular Weight: 564.51 g/mol
• Exact Mass: 564.19
• IUPAC Name: methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N4CCC4)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H30FN6O7P/c1-15(22(33)35-3)29-39(34,38-16-8-5-4-6-9-16)36-12-17-19(32)24(2,25)23(37-17)31-14-28-18-20(30-10-7-11-30)26-13-27-21(18)31/h4-6,8-9,13-15,17,19,23,32H,7,10-12H2,1-3H3,(H,29,34)/t15?,17-,19-,23-,24-,39?/m1/s1
• InChIKey: HUQCJWCZFMRDSU-QHEOKEICSA-N
• XLogP: 2.38
• 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	564.51
LogP ≤ 5	2.38
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 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 68660799) is methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N4CCC4)ncnc32)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HUQCJWCZFMRDSU-QHEOKEICSA-N. The full InChI is InChI=1S/C24H30FN6O7P/c1-15(22(33)35-3)29-39(34,38-16-8-5-4-6-9-16)36-12-17-19(32)24(2,25)23(37-17)31-14-28-18-20(30-10-7-11-30)26-13-27-21(18)31/h4-6,8-9,13-15,17,19,23,32H,7,10-12H2,1-3H3,(H,29,34)/t15?,17-,19-,23-,24-,39?/m1/s1.

What are the key properties of methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 564.51 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[(2R,3R,4R,5R)-5-[6-(azetidin-1-yl)purin-9-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 68660799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).