[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate

C45H49FN10O18P2 — CID 153487018

About [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate

[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate (PubChem CID 153487018) has the molecular formula C45H49FN10O18P2 and a molecular weight of 1098.88 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate
• PubChem CID: 153487018
• Molecular Formula: C45H49FN10O18P2
• Molecular Weight: 1098.88 g/mol
• Exact Mass: 1098.27
• IUPAC Name: [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate
• SMILES: CN(C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O[C@@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C45H49FN10O18P2/c1-54(45(62)68-19-26-9-13-28(14-10-26)52-33(57)18-25-7-11-27(46)12-8-25)29(17-24-5-3-2-4-6-24)43(60)73-37-30(71-42(35(37)58)56-23-51-34-39(48)49-22-50-40(34)56)21-70-76(66,67)74-38-31(20-69-75(63,64)65)72-41(36(38)59)55-16-15-32(47)53-44(55)61/h2-16,22-23,29-31,35-38,41-42,58-59H,17-21H2,1H3,(H,52,57)(H,66,67)(H2,47,53,61)(H2,48,49,50)(H2,63,64,65)/t29-,30+,31+,35-,36-,37-,38-,41+,42+/m0/s1
• InChIKey: OZSFCMLQSDKJRV-WQHPQJPLSA-N
• XLogP: 1.49
• TPSA: 396.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.88
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate?

The IUPAC name of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate (CID 153487018) is [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate is CN(C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1)[C@@H](Cc1ccccc1)C(=O)O[C@@H]1[C@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate?

The InChIKey is OZSFCMLQSDKJRV-WQHPQJPLSA-N. The full InChI is InChI=1S/C45H49FN10O18P2/c1-54(45(62)68-19-26-9-13-28(14-10-26)52-33(57)18-25-7-11-27(46)12-8-25)29(17-24-5-3-2-4-6-24)43(60)73-37-30(71-42(35(37)58)56-23-51-34-39(48)49-22-50-40(34)56)21-70-76(66,67)74-38-31(20-69-75(63,64)65)72-41(36(38)59)55-16-15-32(47)53-44(55)61/h2-16,22-23,29-31,35-38,41-42,58-59H,17-21H2,1H3,(H,52,57)(H,66,67)(H2,47,53,61)(H2,48,49,50)(H2,63,64,65)/t29-,30+,31+,35-,36-,37-,38-,41+,42+/m0/s1.

What are the key properties of [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate?

[(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate has a molecular weight of 1098.88 g/mol, XLogP of 1.49, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-[[[(2R,3R,4S,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] (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-phenylpropanoate is sourced from PubChem (CID 153487018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).