propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

C24H38FN6O10PS — CID 118595235

About propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (PubChem CID 118595235) has the molecular formula C24H38FN6O10PS and a molecular weight of 652.64 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• PubChem CID: 118595235
• Molecular Formula: C24H38FN6O10PS
• Molecular Weight: 652.64 g/mol
• Exact Mass: 652.21
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate
• SMILES: CCC(C)(C)C(=O)SCCOP(=O)(NC(C)C(=O)OC(C)C)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C24H38FN6O10PS/c1-7-23(5,6)21(35)43-11-10-38-42(37,29-15(4)20(34)40-14(2)3)39-13-24(12-27-30-26)18(33)17(25)19(41-24)31-9-8-16(32)28-22(31)36/h8-9,14-15,17-19,33H,7,10-13H2,1-6H3,(H,29,37)(H,28,32,36)/t15?,17-,18+,19-,24-,42?/m1/s1
• InChIKey: ZGOFDVNMZQMJJT-PEHSEQRPSA-N
• XLogP: 2.58
• TPSA: 224.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.64
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate (CID 118595235) is propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is CCC(C)(C)C(=O)SCCOP(=O)(NC(C)C(=O)OC(C)C)OC[C@@]1(CN=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

The InChIKey is ZGOFDVNMZQMJJT-PEHSEQRPSA-N. The full InChI is InChI=1S/C24H38FN6O10PS/c1-7-23(5,6)21(35)43-11-10-38-42(37,29-15(4)20(34)40-14(2)3)39-13-24(12-27-30-26)18(33)17(25)19(41-24)31-9-8-16(32)28-22(31)36/h8-9,14-15,17-19,33H,7,10-13H2,1-6H3,(H,29,37)(H,28,32,36)/t15?,17-,18+,19-,24-,42?/m1/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate has a molecular weight of 652.64 g/mol, XLogP of 2.58, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(2,2-dimethylbutanoylsulfanyl)ethoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 118595235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).