methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30F2N7O7P — CID 163250485

About methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 163250485) has the molecular formula C24H30F2N7O7P and a molecular weight of 597.52 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 163250485
• Molecular Formula: C24H30F2N7O7P
• Molecular Weight: 597.52 g/mol
• Exact Mass: 597.19
• IUPAC Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](F)(CF)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H30F2N7O7P/c1-13(21(35)37-2)32-41(36,40-15-6-4-3-5-7-15)38-10-16-18(34)24(26,11-25)22(39-16)33-12-28-17-19(29-14-8-9-14)30-23(27)31-20(17)33/h3-7,12-14,16,18,22,34H,8-11H2,1-2H3,(H,32,36)(H3,27,29,30,31)/t13-,16+,18+,22+,24+,41?/m0/s1
• InChIKey: JGTUCQOPKWBHRR-DVQPYDEFSA-N
• XLogP: 2.27
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.52
LogP ≤ 5	2.27
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 methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 163250485) is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is COC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](F)(CF)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JGTUCQOPKWBHRR-DVQPYDEFSA-N. The full InChI is InChI=1S/C24H30F2N7O7P/c1-13(21(35)37-2)32-41(36,40-15-6-4-3-5-7-15)38-10-16-18(34)24(26,11-25)22(39-16)33-12-28-17-19(29-14-8-9-14)30-23(27)31-20(17)33/h3-7,12-14,16,18,22,34H,8-11H2,1-2H3,(H,32,36)(H3,27,29,30,31)/t13-,16+,18+,22+,24+,41?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 597.52 g/mol, XLogP of 2.27, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 163250485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).