[(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate

C37H58FN5O18P2S — CID 164787743

About [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate

[(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate (PubChem CID 164787743) has the molecular formula C37H58FN5O18P2S and a molecular weight of 973.90 g/mol. Its IUPAC name is [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate.

Molecular Properties

• Compound Name: [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
• PubChem CID: 164787743
• Molecular Formula: C37H58FN5O18P2S
• Molecular Weight: 973.90 g/mol
• Exact Mass: 973.30
• IUPAC Name: [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C37H58FN5O18P2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(47)53-17-24(38)30-31(55-21(2)44)32(56-22(3)45)33(57-23(4)46)37(59-30)60-62(50,51)61-63(52,64)54-18-25-28(48)29(49)36(58-25)43-20-42-27-34(39)40-19-41-35(27)43/h19-20,24-25,28-33,36-37,48-49H,5-18H2,1-4H3,(H,50,51)(H,52,64)(H2,39,40,41)/t24-,25+,28-,29?,30?,31+,32?,33+,36+,37-,63?/m0/s1
• InChIKey: ONYFVJIVHHZKHS-MUIGNUKMSA-N
• XLogP: 3.50
• TPSA: 318.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.90
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?

The IUPAC name of [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate (CID 164787743) is [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate.

What is the SMILES notation for [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?

The canonical SMILES for [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@H](F)C1O[C@@H](OP(=O)(O)OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@H]2O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?

The InChIKey is ONYFVJIVHHZKHS-MUIGNUKMSA-N. The full InChI is InChI=1S/C37H58FN5O18P2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(47)53-17-24(38)30-31(55-21(2)44)32(56-22(3)45)33(57-23(4)46)37(59-30)60-62(50,51)61-63(52,64)54-18-25-28(48)29(49)36(58-25)43-20-42-27-34(39)40-19-41-35(27)43/h19-20,24-25,28-33,36-37,48-49H,5-18H2,1-4H3,(H,50,51)(H,52,64)(H2,39,40,41)/t24-,25+,28-,29?,30?,31+,32?,33+,36+,37-,63?/m0/s1.

What are the key properties of [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate?

[(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate has a molecular weight of 973.90 g/mol, XLogP of 3.50, 26 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-fluoro-2-[(3S,5R,6S)-3,4,5-triacetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] tetradecanoate is sourced from PubChem (CID 164787743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).