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

C24H32FN6O8P — CID 53325391

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

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 53325391) has the molecular formula C24H32FN6O8P and a molecular weight of 582.53 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 53325391
• Molecular Formula: C24H32FN6O8P
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.20
• IUPAC Name: methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F
• InChI: InChI=1S/C24H32FN6O8P/c1-5-11-36-20-17-19(28-23(26)29-20)31(13-27-17)22-24(3,25)18(32)16(38-22)12-37-40(34,30-14(2)21(33)35-4)39-15-9-7-6-8-10-15/h6-10,13-14,16,18,22,32H,5,11-12H2,1-4H3,(H,30,34)(H2,26,28,29)/t14-,16+,18+,22+,24+,40?/m0/s1
• InChIKey: NEHUDHAPPFQNGB-HEOQURLSSA-N
• XLogP: 2.54
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	2.54
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 methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 53325391) is methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc2ccccc2)[C@@H](O)[C@@]1(C)F.

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

The InChIKey is NEHUDHAPPFQNGB-HEOQURLSSA-N. The full InChI is InChI=1S/C24H32FN6O8P/c1-5-11-36-20-17-19(28-23(26)29-20)31(13-27-17)22-24(3,25)18(32)16(38-22)12-37-40(34,30-14(2)21(33)35-4)39-15-9-7-6-8-10-15/h6-10,13-14,16,18,22,32H,5,11-12H2,1-4H3,(H,30,34)(H2,26,28,29)/t14-,16+,18+,22+,24+,40?/m0/s1.

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

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 582.53 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 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-propoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 53325391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).