[(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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate

C41H49FN10O18P2 — CID 153319650

IUPAC[(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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
SMILESCCCCN(CC(=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)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C41H49FN10O18P2/c1-2-3-13-50(41(58)64-17-23-6-10-25(11-7-23)48-29(53)15-22-4-8-24(42)9-5-22)16-30(54)69-34-26(67-39(32(34)55)52-21-47-31-36(44)45-20-46-37(31)52)19-66-72(62,63)70-35-27(18-65-71(59,60)61)68-38(33(35)56)51-14-12-28(43)49-40(51)57/h4-12,14,20-21,26-27,32-35,38-39,55-56H,2-3,13,15-19H2,1H3,(H,48,53)(H,62,63)(H2,43,49,57)(H2,44,45,46)(H2,59,60,61)/t26-,27-,32-,33-,34-,35-,38-,39-/m1/s1
InChIKeyQGORRNQGNVZMHH-ITPNWJSFSA-N
MW1050.84 g/mol
LogP1.05
Rot. Bonds21

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-[butyl-[[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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate (PubChem CID 153319650) has the molecular formula C41H49FN10O18P2 and a molecular weight of 1050.84 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-[butyl-[[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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
PubChem CID153319650
Molecular FormulaC41H49FN10O18P2
Molecular Weight1050.84 g/mol
Exact Mass1050.27
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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
SMILESCCCCN(CC(=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)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C41H49FN10O18P2/c1-2-3-13-50(41(58)64-17-23-6-10-25(11-7-23)48-29(53)15-22-4-8-24(42)9-5-22)16-30(54)69-34-26(67-39(32(34)55)52-21-47-31-36(44)45-20-46-37(31)52)19-66-72(62,63)70-35-27(18-65-71(59,60)61)68-38(33(35)56)51-14-12-28(43)49-40(51)57/h4-12,14,20-21,26-27,32-35,38-39,55-56H,2-3,13,15-19H2,1H3,(H,48,53)(H,62,63)(H2,43,49,57)(H2,44,45,46)(H2,59,60,61)/t26-,27-,32-,33-,34-,35-,38-,39-/m1/s1
InChIKeyQGORRNQGNVZMHH-ITPNWJSFSA-N
XLogP1.05
TPSA396.91 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.84
LogP ≤ 51.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate with MolForge

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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-[butyl-[[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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate (CID 153319650) 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-[butyl-[[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-[butyl-[[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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate is CCCCN(CC(=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)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1.
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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?
The InChIKey is QGORRNQGNVZMHH-ITPNWJSFSA-N. The full InChI is InChI=1S/C41H49FN10O18P2/c1-2-3-13-50(41(58)64-17-23-6-10-25(11-7-23)48-29(53)15-22-4-8-24(42)9-5-22)16-30(54)69-34-26(67-39(32(34)55)52-21-47-31-36(44)45-20-46-37(31)52)19-66-72(62,63)70-35-27(18-65-71(59,60)61)68-38(33(35)56)51-14-12-28(43)49-40(51)57/h4-12,14,20-21,26-27,32-35,38-39,55-56H,2-3,13,15-19H2,1H3,(H,48,53)(H,62,63)(H2,43,49,57)(H2,44,45,46)(H2,59,60,61)/t26-,27-,32-,33-,34-,35-,38-,39-/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-[butyl-[[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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate has a molecular weight of 1050.84 g/mol, XLogP of 1.05, 21 rotatable bonds, 8 hydrogen bond donors, and 23 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-[butyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate is sourced from PubChem (CID 153319650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).