S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

C24H37FN5O12PS2 — CID 118596032

About S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate

S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (PubChem CID 118596032) has the molecular formula C24H37FN5O12PS2 and a molecular weight of 701.69 g/mol. Its IUPAC name is S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• PubChem CID: 118596032
• Molecular Formula: C24H37FN5O12PS2
• Molecular Weight: 701.69 g/mol
• Exact Mass: 701.16
• IUPAC Name: S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
• SMILES: CC(C)(CO)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@@]1(CN=[N+]=[N-])OC(n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O
• InChI: InChI=1S/C24H37FN5O12PS2/c1-22(2,12-31)19(35)44-9-7-39-43(38,40-8-10-45-20(36)23(3,4)13-32)41-14-24(11-27-29-26)17(34)16(25)18(42-24)30-6-5-15(33)28-21(30)37/h5-6,16-18,31-32,34H,7-14H2,1-4H3,(H,28,33,37)/t16-,17+,18?,24-/m1/s1
• InChIKey: AVDIOPKUZQYGNF-BTAZLGFQSA-N
• XLogP: 1.53
• TPSA: 252.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.69
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate (CID 118596032) is S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is CC(C)(CO)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)CO)OC[C@@]1(CN=[N+]=[N-])OC(n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O.

What is the InChIKey of S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

The InChIKey is AVDIOPKUZQYGNF-BTAZLGFQSA-N. The full InChI is InChI=1S/C24H37FN5O12PS2/c1-22(2,12-31)19(35)44-9-7-39-43(38,40-8-10-45-20(36)23(3,4)13-32)41-14-24(11-27-29-26)17(34)16(25)18(42-24)30-6-5-15(33)28-21(30)37/h5-6,16-18,31-32,34H,7-14H2,1-4H3,(H,28,33,37)/t16-,17+,18?,24-/m1/s1.

What are the key properties of S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate?

S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate has a molecular weight of 701.69 g/mol, XLogP of 1.53, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2R,3R,4R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate is sourced from PubChem (CID 118596032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).