S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C25H34F3N4O9PS — CID 59844415

About S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 59844415) has the molecular formula C25H34F3N4O9PS and a molecular weight of 654.60 g/mol. Its IUPAC name is S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 59844415
• Molecular Formula: C25H34F3N4O9PS
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.17
• IUPAC Name: S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1C(F)(F)F)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(C)(O)[C@H]1O
• InChI: InChI=1S/C25H34F3N4O9PS/c1-23(2,14-33)21(35)43-11-10-39-42(38,30-12-15-6-4-5-7-16(15)25(26,27)28)40-13-17-19(34)24(3,37)20(41-17)32-9-8-18(29)31-22(32)36/h4-9,17,19-20,33-34,37H,10-14H2,1-3H3,(H,30,38)(H2,29,31,36)/t17-,19+,20-,24?,42?/m1/s1
• InChIKey: WXLDZYZFDWOOFW-NYBYZNCCSA-N
• XLogP: 2.06
• TPSA: 195.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 59844415) is S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1C(F)(F)F)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(C)(O)[C@H]1O.

What is the InChIKey of S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is WXLDZYZFDWOOFW-NYBYZNCCSA-N. The full InChI is InChI=1S/C25H34F3N4O9PS/c1-23(2,14-33)21(35)43-11-10-39-42(38,30-12-15-6-4-5-7-16(15)25(26,27)28)40-13-17-19(34)24(3,37)20(41-17)32-9-8-18(29)31-22(32)36/h4-9,17,19-20,33-34,37H,10-14H2,1-3H3,(H,30,38)(H2,29,31,36)/t17-,19+,20-,24?,42?/m1/s1.

What are the key properties of S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 654.60 g/mol, XLogP of 2.06, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[2-(trifluoromethyl)phenyl]methylamino]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 59844415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).