propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

C22H35ClFN4O8PS2 — CID 118125699

About propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (PubChem CID 118125699) has the molecular formula C22H35ClFN4O8PS2 and a molecular weight of 633.10 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• PubChem CID: 118125699
• Molecular Formula: C22H35ClFN4O8PS2
• Molecular Weight: 633.10 g/mol
• Exact Mass: 632.13
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)N[P@@](=S)(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/C22H35ClFN4O8PS2/c1-12(2)35-17(30)13(3)27-37(38,33-9-10-39-19(31)21(4,5)6)34-11-14-16(29)22(23,24)18(36-14)28-8-7-15(25)26-20(28)32/h7-8,12-14,16,18,29H,9-11H2,1-6H3,(H,27,38)(H2,25,26,32)/t13-,14-,16-,18-,22-,37-/m1/s1
• InChIKey: FISBQRGIDBCZKM-SIGPNGDISA-N
• XLogP: 2.48
• TPSA: 164.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.10
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate (CID 118125699) is propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)N[P@@](=S)(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 propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

The InChIKey is FISBQRGIDBCZKM-SIGPNGDISA-N. The full InChI is InChI=1S/C22H35ClFN4O8PS2/c1-12(2)35-17(30)13(3)27-37(38,33-9-10-39-19(31)21(4,5)6)34-11-14-16(29)22(23,24)18(36-14)28-8-7-15(25)26-20(28)32/h7-8,12-14,16,18,29H,9-11H2,1-6H3,(H,27,38)(H2,25,26,32)/t13-,14-,16-,18-,22-,37-/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate has a molecular weight of 633.10 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphinothioyl]amino]propanoate is sourced from PubChem (CID 118125699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).