[3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate

C31H44FN6O9PS — CID 90085197

About [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate

[3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate (PubChem CID 90085197) has the molecular formula C31H44FN6O9PS and a molecular weight of 726.76 g/mol. Its IUPAC name is [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate.

Molecular Properties

• Compound Name: [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
• PubChem CID: 90085197
• Molecular Formula: C31H44FN6O9PS
• Molecular Weight: 726.76 g/mol
• Exact Mass: 726.26
• IUPAC Name: [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate
• SMILES: CCCC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(F)[C@@H]1O
• InChI: InChI=1S/C31H44FN6O9PS/c1-6-11-22(39)44-18-30(3,4)28(41)49-15-14-45-48(42,35-16-20-12-9-8-10-13-20)46-17-21-24(40)31(5,32)27(47-21)38-19-34-23-25(38)36-29(33)37-26(23)43-7-2/h8-10,12-13,19,21,24,27,40H,6-7,11,14-18H2,1-5H3,(H,35,42)(H2,33,36,37)/t21?,24-,27-,31-,48?/m1/s1
• InChIKey: BAYJJEIGWZPZAS-JRGWVYILSA-N
• XLogP: 4.35
• TPSA: 199.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.76
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

The IUPAC name of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate (CID 90085197) is [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate.

What is the SMILES notation for [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

The canonical SMILES for [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate is CCCC(=O)OCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)OCC1O[C@@H](n2cnc3c(OCC)nc(N)nc32)[C@](C)(F)[C@@H]1O.

What is the InChIKey of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

The InChIKey is BAYJJEIGWZPZAS-JRGWVYILSA-N. The full InChI is InChI=1S/C31H44FN6O9PS/c1-6-11-22(39)44-18-30(3,4)28(41)49-15-14-45-48(42,35-16-20-12-9-8-10-13-20)46-17-21-24(40)31(5,32)27(47-21)38-19-34-23-25(38)36-29(33)37-26(23)43-7-2/h8-10,12-13,19,21,24,27,40H,6-7,11,14-18H2,1-5H3,(H,35,42)(H2,33,36,37)/t21?,24-,27-,31-,48?/m1/s1.

What are the key properties of [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate?

[3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate has a molecular weight of 726.76 g/mol, XLogP of 4.35, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(3R,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethylsulfanyl]-2,2-dimethyl-3-oxopropyl] butanoate is sourced from PubChem (CID 90085197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).