[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

C24H35FN4O19P2S — CID 167102639

About [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (PubChem CID 167102639) has the molecular formula C24H35FN4O19P2S and a molecular weight of 796.57 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• PubChem CID: 167102639
• Molecular Formula: C24H35FN4O19P2S
• Molecular Weight: 796.57 g/mol
• Exact Mass: 796.11
• IUPAC Name: [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@H](F)C1OC(OP(=O)(O)OP(O)(=S)OCC2OC(c3cnn(C(N)=O)c3N)C(O)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C24H35FN4O19P2S/c1-8(30)40-6-13(25)18-19(42-9(2)31)20(43-10(3)32)21(44-11(4)33)23(46-18)47-49(37,38)48-50(39,51)41-7-14-15(34)16(35)17(45-14)12-5-28-29(22(12)26)24(27)36/h5,13-21,23,34-35H,6-7,26H2,1-4H3,(H2,27,36)(H,37,38)(H,39,51)/t13-,14?,15?,16?,17?,18?,19?,20?,21?,23?,50?/m0/s1
• InChIKey: PESNAFTXGMGXTI-XIJONJGMSA-N
• XLogP: -1.66
• TPSA: 336.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.57
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (CID 167102639) is [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

What is the SMILES notation for [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The canonical SMILES for [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is CC(=O)OC[C@H](F)C1OC(OP(=O)(O)OP(O)(=S)OCC2OC(c3cnn(C(N)=O)c3N)C(O)C2O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The InChIKey is PESNAFTXGMGXTI-XIJONJGMSA-N. The full InChI is InChI=1S/C24H35FN4O19P2S/c1-8(30)40-6-13(25)18-19(42-9(2)31)20(43-10(3)32)21(44-11(4)33)23(46-18)47-49(37,38)48-50(39,51)41-7-14-15(34)16(35)17(45-14)12-5-28-29(22(12)26)24(27)36/h5,13-21,23,34-35H,6-7,26H2,1-4H3,(H2,27,36)(H,37,38)(H,39,51)/t13-,14?,15?,16?,17?,18?,19?,20?,21?,23?,50?/m0/s1.

What are the key properties of [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

[(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate has a molecular weight of 796.57 g/mol, XLogP of -1.66, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-fluoro-2-[3,4,5-triacetyloxy-6-[[[5-(5-amino-1-carbamoylpyrazol-4-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 167102639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).