S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H34FN4O8PS — CID 88943417

About S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 88943417) has the molecular formula C24H34FN4O8PS and a molecular weight of 588.60 g/mol. Its IUPAC name is S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 88943417
• Molecular Formula: C24H34FN4O8PS
• Molecular Weight: 588.60 g/mol
• Exact Mass: 588.18
• IUPAC Name: S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(C)(F)C1O
• InChI: InChI=1S/C24H34FN4O8PS/c1-23(2,15-30)21(32)39-12-11-35-38(34,27-13-16-7-5-4-6-8-16)36-14-17-19(31)24(3,25)20(37-17)29-10-9-18(26)28-22(29)33/h4-10,17,19-20,30-31H,11-15H2,1-3H3,(H,27,34)(H2,26,28,33)/t17-,19?,20-,24?,38?/m1/s1
• InChIKey: UWVDUNBBKMTSGQ-AKPWLHPDSA-N
• XLogP: 2.02
• TPSA: 175.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.60
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 88943417) is S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(NCc1ccccc1)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(C)(F)C1O.

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

The InChIKey is UWVDUNBBKMTSGQ-AKPWLHPDSA-N. The full InChI is InChI=1S/C24H34FN4O8PS/c1-23(2,15-30)21(32)39-12-11-35-38(34,27-13-16-7-5-4-6-8-16)36-14-17-19(31)24(3,25)20(37-17)29-10-9-18(26)28-22(29)33/h4-10,17,19-20,30-31H,11-15H2,1-3H3,(H,27,34)(H2,26,28,33)/t17-,19?,20-,24?,38?/m1/s1.

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

S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 588.60 g/mol, XLogP of 2.02, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 88943417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).