S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C22H37ClFN4O9PS — CID 130225926

About S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 130225926) has the molecular formula C22H37ClFN4O9PS and a molecular weight of 619.05 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 130225926
• Molecular Formula: C22H37ClFN4O9PS
• Molecular Weight: 619.05 g/mol
• Exact Mass: 618.17
• IUPAC Name: S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(C)OC(O)[C@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O
• InChI: InChI=1S/C22H37ClFN4O9PS/c1-12(2)36-17(30)13(3)27-38(33,34-9-10-39-19(31)21(4,5)6)35-11-14-16(29)22(23,24)18(37-14)28-8-7-15(25)26-20(28)32/h7-8,12-14,16-18,29-30H,9-11H2,1-6H3,(H,27,33)(H2,25,26,32)/t13-,14+,16+,17?,18+,22-,38?/m0/s1
• InChIKey: GSKJAVDMIQYLSI-PVDMZVQRSA-N
• XLogP: 2.16
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.05
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 130225926) is S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)OC(O)[C@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](F)(Cl)[C@@H]1O.

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

The InChIKey is GSKJAVDMIQYLSI-PVDMZVQRSA-N. The full InChI is InChI=1S/C22H37ClFN4O9PS/c1-12(2)36-17(30)13(3)27-38(33,34-9-10-39-19(31)21(4,5)6)35-11-14-16(29)22(23,24)18(37-14)28-8-7-15(25)26-20(28)32/h7-8,12-14,16-18,29-30H,9-11H2,1-6H3,(H,27,33)(H2,25,26,32)/t13-,14+,16+,17?,18+,22-,38?/m0/s1.

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

S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 619.05 g/mol, XLogP of 2.16, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-hydroxy-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 130225926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).