2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate

C45H52F3N11O18P2 — CID 153486957

About 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate

2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 153486957) has the molecular formula C45H52F3N11O18P2 and a molecular weight of 1153.91 g/mol. Its IUPAC name is 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 153486957
• Molecular Formula: C45H52F3N11O18P2
• Molecular Weight: 1153.91 g/mol
• Exact Mass: 1153.29
• IUPAC Name: 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OC(=O)[C@@H]3C[C@H](N4CCC(F)(F)CC4)CN3C(=O)OCc3ccc(NC(=O)Cc4ccc(F)cc4)cc3)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C45H52F3N11O18P2/c46-25-5-1-23(2-6-25)15-32(60)54-26-7-3-24(4-8-26)18-71-44(65)58-17-27(56-13-10-45(47,48)11-14-56)16-28(58)42(63)76-36-29(74-41(34(36)61)59-22-53-33-38(50)51-21-52-39(33)59)20-73-79(69,70)77-37-30(19-72-78(66,67)68)75-40(35(37)62)57-12-9-31(49)55-43(57)64/h1-9,12,21-22,27-30,34-37,40-41,61-62H,10-11,13-20H2,(H,54,60)(H,69,70)(H2,49,55,64)(H2,50,51,52)(H2,66,67,68)/t27-,28-,29+,30+,34+,35+,36+,37+,40+,41+/m0/s1
• InChIKey: JUYOJHPZDJJFFT-IVGZLMLUSA-N
• XLogP: 1.12
• TPSA: 400.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.91
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate (CID 153486957) is 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OC(=O)[C@@H]3C[C@H](N4CCC(F)(F)CC4)CN3C(=O)OCc3ccc(NC(=O)Cc4ccc(F)cc4)cc3)[C@H]2O)c(=O)n1.

What is the InChIKey of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is JUYOJHPZDJJFFT-IVGZLMLUSA-N. The full InChI is InChI=1S/C45H52F3N11O18P2/c46-25-5-1-23(2-6-25)15-32(60)54-26-7-3-24(4-8-26)18-71-44(65)58-17-27(56-13-10-45(47,48)11-14-56)16-28(58)42(63)76-36-29(74-41(34(36)61)59-22-53-33-38(50)51-21-52-39(33)59)20-73-79(69,70)77-37-30(19-72-78(66,67)68)75-40(35(37)62)57-12-9-31(49)55-43(57)64/h1-9,12,21-22,27-30,34-37,40-41,61-62H,10-11,13-20H2,(H,54,60)(H,69,70)(H2,49,55,64)(H2,50,51,52)(H2,66,67,68)/t27-,28-,29+,30+,34+,35+,36+,37+,40+,41+/m0/s1.

What are the key properties of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 1153.91 g/mol, XLogP of 1.12, 18 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 1-O-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methyl] (2S,4S)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 153486957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).