2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate

C49H58F3N11O19P2 — CID 153486952

About 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate

2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate (PubChem CID 153486952) has the molecular formula C49H58F3N11O19P2 and a molecular weight of 1224.00 g/mol. Its IUPAC name is 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate
• PubChem CID: 153486952
• Molecular Formula: C49H58F3N11O19P2
• Molecular Weight: 1224.00 g/mol
• Exact Mass: 1223.33
• IUPAC Name: 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-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]2OC2CCCO2)c(=O)n1
• InChI: InChI=1S/C49H58F3N11O19P2/c50-28-7-3-26(4-8-28)18-35(64)58-29-9-5-27(6-10-29)21-75-48(68)62-20-30(60-15-12-49(51,52)13-16-60)19-31(62)46(66)81-39-32(78-44(38(39)65)63-25-57-37-42(54)55-24-56-43(37)63)23-77-84(72,73)82-40-33(22-76-83(69,70)71)79-45(41(40)80-36-2-1-17-74-36)61-14-11-34(53)59-47(61)67/h3-11,14,24-25,30-33,36,38-41,44-45,65H,1-2,12-13,15-23H2,(H,58,64)(H,72,73)(H2,53,59,67)(H2,54,55,56)(H2,69,70,71)/t30-,31+,32-,33-,36?,38-,39-,40-,41-,44-,45-/m1/s1
• InChIKey: XOOIXDRYFMRNNX-GFQQYZNTSA-N
• XLogP: 2.28
• TPSA: 398.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.00
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate (CID 153486952) is 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-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]2OC2CCCO2)c(=O)n1.

What is the InChIKey of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

The InChIKey is XOOIXDRYFMRNNX-GFQQYZNTSA-N. The full InChI is InChI=1S/C49H58F3N11O19P2/c50-28-7-3-26(4-8-28)18-35(64)58-29-9-5-27(6-10-29)21-75-48(68)62-20-30(60-15-12-49(51,52)13-16-60)19-31(62)46(66)81-39-32(78-44(38(39)65)63-25-57-37-42(54)55-24-56-43(37)63)23-77-84(72,73)82-40-33(22-76-83(69,70)71)79-45(41(40)80-36-2-1-17-74-36)61-14-11-34(53)59-47(61)67/h3-11,14,24-25,30-33,36,38-41,44-45,65H,1-2,12-13,15-23H2,(H,58,64)(H,72,73)(H2,53,59,67)(H2,54,55,56)(H2,69,70,71)/t30-,31+,32-,33-,36?,38-,39-,40-,41-,44-,45-/m1/s1.

What are the key properties of 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate?

2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 1224.00 g/mol, XLogP of 2.28, 20 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-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,4R)-4-(4,4-difluoropiperidin-1-yl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 153486952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).