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

C31H35FN5O9P — CID 162226314

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

ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone (PubChem CID 162226314) has the molecular formula C31H35FN5O9P and a molecular weight of 671.62 g/mol. Its IUPAC name is ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone
• PubChem CID: 162226314
• Molecular Formula: C31H35FN5O9P
• Molecular Weight: 671.62 g/mol
• Exact Mass: 671.22
• IUPAC Name: ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone
• SMILES: CCOC(=O)[C@H](C)C[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.COc1cc(C(C)=O)ccc1O
• InChI: InChI=1S/C22H25FN5O6P.C9H10O3/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;1-6(10)7-3-4-8(11)9(5-7)12-2/h4-9,11-12,14,17,21H,3,10,13H2,1-2H3,(H2,24,25,26);3-5,11H,1-2H3/t14-,17+,21-,35-;/m1./s1
• InChIKey: ZUUSJLTXPJZGRI-XJTDEONNSA-N
• XLogP: 5.25
• TPSA: 187.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone?

The IUPAC name of ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone (CID 162226314) is ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone.

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

The canonical SMILES for ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone is CCOC(=O)[C@H](C)C[P@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.COc1cc(C(C)=O)ccc1O.

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

The InChIKey is ZUUSJLTXPJZGRI-XJTDEONNSA-N. The full InChI is InChI=1S/C22H25FN5O6P.C9H10O3/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;1-6(10)7-3-4-8(11)9(5-7)12-2/h4-9,11-12,14,17,21H,3,10,13H2,1-2H3,(H2,24,25,26);3-5,11H,1-2H3/t14-,17+,21-,35-;/m1./s1.

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

ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone has a molecular weight of 671.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-3-[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]-2-methylpropanoate;1-(4-hydroxy-3-methoxyphenyl)ethanone is sourced from PubChem (CID 162226314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).