S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate

C22H35ClF2N3O8PS2 — CID 130225697

About S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 130225697) has the molecular formula C22H35ClF2N3O8PS2 and a molecular weight of 638.09 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 130225697
• Molecular Formula: C22H35ClF2N3O8PS2
• Molecular Weight: 638.09 g/mol
• Exact Mass: 637.13
• IUPAC Name: S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: CC(COC(C)C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O
• InChI: InChI=1S/C22H35ClF2N3O8PS2/c1-12(2)33-10-13(3)27-37(38,34-7-8-39-19(31)21(4,5)6)35-11-15-16(29)22(23,25)18(36-15)28-9-14(24)17(30)26-20(28)32/h9,12-13,15-16,18,29H,7-8,10-11H2,1-6H3,(H,27,38)(H,26,30,32)/t13?,15-,16-,18-,22-,37?/m1/s1
• InChIKey: JOANAAZXNXTAGT-ZVLLTZCDSA-N
• XLogP: 2.81
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.09
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate (CID 130225697) is S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate is CC(COC(C)C)NP(=S)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O.

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

The InChIKey is JOANAAZXNXTAGT-ZVLLTZCDSA-N. The full InChI is InChI=1S/C22H35ClF2N3O8PS2/c1-12(2)33-10-13(3)27-37(38,34-7-8-39-19(31)21(4,5)6)35-11-15-16(29)22(23,25)18(36-15)28-9-14(24)17(30)26-20(28)32/h9,12-13,15-16,18,29H,7-8,10-11H2,1-6H3,(H,27,38)(H,26,30,32)/t13?,15-,16-,18-,22-,37?/m1/s1.

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

S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 638.09 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4S,5R)-4-chloro-4-fluoro-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(1-propan-2-yloxypropan-2-ylamino)phosphinothioyl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 130225697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).