[(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate

C44H52F3N11O18P2 — CID 142490652

About [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate

[(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate (PubChem CID 142490652) has the molecular formula C44H52F3N11O18P2 and a molecular weight of 1141.90 g/mol. Its IUPAC name is [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate.

Molecular Properties

• Compound Name: [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
• PubChem CID: 142490652
• Molecular Formula: C44H52F3N11O18P2
• Molecular Weight: 1141.90 g/mol
• Exact Mass: 1141.29
• IUPAC Name: [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
• 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)CN(CCN3CCC(F)(F)CC3)C(=O)OCc3ccc(NC(=O)Cc4ccc(F)cc4)cc3)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C44H52F3N11O18P2/c45-26-5-1-24(2-6-26)17-31(59)53-27-7-3-25(4-8-27)19-70-43(64)56(16-15-55-13-10-44(46,47)11-14-55)18-32(60)75-36-28(73-41(34(36)61)58-23-52-33-38(49)50-22-51-39(33)58)21-72-78(68,69)76-37-29(20-71-77(65,66)67)74-40(35(37)62)57-12-9-30(48)54-42(57)63/h1-9,12,22-23,28-29,34-37,40-41,61-62H,10-11,13-21H2,(H,53,59)(H,68,69)(H2,48,54,63)(H2,49,50,51)(H2,65,66,67)/t28-,29-,34-,35-,36-,37-,40-,41-/m1/s1
• InChIKey: ZZUINQHGNXSJBV-NHWKZQJYSA-N
• XLogP: 0.98
• TPSA: 400.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.90
LogP ≤ 5	0.98
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 [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?

The IUPAC name of [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate (CID 142490652) is [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate.

What is the SMILES notation for [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?

The canonical SMILES for [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate 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)CN(CCN3CCC(F)(F)CC3)C(=O)OCc3ccc(NC(=O)Cc4ccc(F)cc4)cc3)[C@H]2O)c(=O)n1.

What is the InChIKey of [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?

The InChIKey is ZZUINQHGNXSJBV-NHWKZQJYSA-N. The full InChI is InChI=1S/C44H52F3N11O18P2/c45-26-5-1-24(2-6-26)17-31(59)53-27-7-3-25(4-8-27)19-70-43(64)56(16-15-55-13-10-44(46,47)11-14-55)18-32(60)75-36-28(73-41(34(36)61)58-23-52-33-38(49)50-22-51-39(33)58)21-72-78(68,69)76-37-29(20-71-77(65,66)67)74-40(35(37)62)57-12-9-30(48)54-42(57)63/h1-9,12,22-23,28-29,34-37,40-41,61-62H,10-11,13-21H2,(H,53,59)(H,68,69)(H2,48,54,63)(H2,49,50,51)(H2,65,66,67)/t28-,29-,34-,35-,36-,37-,40-,41-/m1/s1.

What are the key properties of [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?

[(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate has a molecular weight of 1141.90 g/mol, XLogP of 0.98, 21 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate is sourced from PubChem (CID 142490652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).