ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid

C33H33FN5O9P — CID 158171195

About ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid

ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid (PubChem CID 158171195) has the molecular formula C33H33FN5O9P and a molecular weight of 693.63 g/mol. Its IUPAC name is ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid
• PubChem CID: 158171195
• Molecular Formula: C33H33FN5O9P
• Molecular Weight: 693.63 g/mol
• Exact Mass: 693.20
• IUPAC Name: ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid
• SMILES: CCOC(=O)[C@H](C)C[P@](=O)(COC1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.O=C(O)c1ccc2ccccc2c1O
• InChI: InChI=1S/C22H25FN5O6P.C11H8O3/c1-3-31-22(29)14(2)10-35(30,34-15-7-5-4-6-8-15)13-32-17-9-16(23)21(33-17)28-12-27-18-19(24)25-11-26-20(18)28;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h4-9,11-12,14,17,21H,3,10,13H2,1-2H3,(H2,24,25,26);1-6,12H,(H,13,14)/t14-,17?,21-,35-;/m1./s1
• InChIKey: FXLXBUOZWQHDNZ-SNFQIOPISA-N
• XLogP: 5.89
• TPSA: 198.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.63
LogP ≤ 5	5.89
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 ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid?

The IUPAC name of ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid (CID 158171195) is ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid.

What is the SMILES notation for ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid?

The canonical SMILES for ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid is CCOC(=O)[C@H](C)C[P@](=O)(COC1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.O=C(O)c1ccc2ccccc2c1O.

What is the InChIKey of ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid?

The InChIKey is FXLXBUOZWQHDNZ-SNFQIOPISA-N. The full InChI is InChI=1S/C22H25FN5O6P.C11H8O3/c1-3-31-22(29)14(2)10-35(30,34-15-7-5-4-6-8-15)13-32-17-9-16(23)21(33-17)28-12-27-18-19(24)25-11-26-20(18)28;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h4-9,11-12,14,17,21H,3,10,13H2,1-2H3,(H2,24,25,26);1-6,12H,(H,13,14)/t14-,17?,21-,35-;/m1./s1.

What are the key properties of ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid?

ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 693.63 g/mol, XLogP of 5.89, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[[(5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 158171195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).