[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate

C27H36FN5O20P2 — CID 153285946

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

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (PubChem CID 153285946) has the molecular formula C27H36FN5O20P2 and a molecular weight of 831.55 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

Molecular Properties

• Compound Name: [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• PubChem CID: 153285946
• Molecular Formula: C27H36FN5O20P2
• Molecular Weight: 831.55 g/mol
• Exact Mass: 831.14
• IUPAC Name: [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
• SMILES: CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2F)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H36FN5O20P2/c1-10(34)44-6-16(46-11(2)35)20-21(47-12(3)36)22(48-13(4)37)23(49-14(5)38)27(51-20)52-55(42,43)53-54(40,41)45-7-15-17(28)19(39)26(50-15)33-9-32-18-24(29)30-8-31-25(18)33/h8-9,15-17,19-23,26-27,39H,6-7H2,1-5H3,(H,40,41)(H,42,43)(H2,29,30,31)/t15-,16-,17-,19-,20-,21-,22+,23+,26-,27+/m1/s1
• InChIKey: JAQUMCMRJWNDIB-OEULHABPSA-N
• XLogP: -0.73
• TPSA: 342.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.55
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate?

The IUPAC name of [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate (CID 153285946) is [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate.

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

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

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

The InChIKey is JAQUMCMRJWNDIB-OEULHABPSA-N. The full InChI is InChI=1S/C27H36FN5O20P2/c1-10(34)44-6-16(46-11(2)35)20-21(47-12(3)36)22(48-13(4)37)23(49-14(5)38)27(51-20)52-55(42,43)53-54(40,41)45-7-15-17(28)19(39)26(50-15)33-9-32-18-24(29)30-8-31-25(18)33/h8-9,15-17,19-23,26-27,39H,6-7H2,1-5H3,(H,40,41)(H,42,43)(H2,29,30,31)/t15-,16-,17-,19-,20-,21-,22+,23+,26-,27+/m1/s1.

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

[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate has a molecular weight of 831.55 g/mol, XLogP of -0.73, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate is sourced from PubChem (CID 153285946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).