ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid

C24H28FN6O10P — CID 44603338

About ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid

ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid (PubChem CID 44603338) has the molecular formula C24H28FN6O10P and a molecular weight of 610.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid
• PubChem CID: 44603338
• Molecular Formula: C24H28FN6O10P
• Molecular Weight: 610.49 g/mol
• Exact Mass: 610.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid
• SMILES: CCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.O=C(O)CC(=O)O
• InChI: InChI=1S/C21H24FN6O6P.C3H4O4/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28;4-2(5)1-3(6)7/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25);1H2,(H,4,5)(H,6,7)/t13-,16-,20+,35+;/m0./s1
• InChIKey: ZQOSHXLCCMGVSE-XBRDKGPFSA-N
• XLogP: 2.45
• TPSA: 227.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid?

The IUPAC name of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid (CID 44603338) is ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid?

The canonical SMILES for ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid is CCOC(=O)[C@H](C)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.O=C(O)CC(=O)O.

What is the InChIKey of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid?

The InChIKey is ZQOSHXLCCMGVSE-XBRDKGPFSA-N. The full InChI is InChI=1S/C21H24FN6O6P.C3H4O4/c1-3-31-21(29)13(2)27-35(30,34-14-7-5-4-6-8-14)12-32-16-9-15(22)20(33-16)28-11-26-17-18(23)24-10-25-19(17)28;4-2(5)1-3(6)7/h4-11,13,16,20H,3,12H2,1-2H3,(H,27,30)(H2,23,24,25);1H2,(H,4,5)(H,6,7)/t13-,16-,20+,35+;/m0./s1.

What are the key properties of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid?

ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid has a molecular weight of 610.49 g/mol, XLogP of 2.45, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate;propanedioic acid is sourced from PubChem (CID 44603338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).