[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate

C42H52F3N19O23P4S — CID 165416383

About [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 165416383) has the molecular formula C42H52F3N19O23P4S and a molecular weight of 1403.94 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 165416383
• Molecular Formula: C42H52F3N19O23P4S
• Molecular Weight: 1403.94 g/mol
• Exact Mass: 1403.21
• IUPAC Name: [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate
• SMILES: Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@H](F)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](n4cc(CCS)nn4)[C@@H]3O)[C@@H]2F)c(=O)n1
• InChI: InChI=1S/C42H52F3N19O23P4S/c43-23-31(86-89(71,72)78-8-17-29(65)28(64-7-16(3-6-92)58-59-64)40(81-17)63-15-55-27-34(49)51-13-53-36(27)63)19(82-37(23)60-4-1-21(46)56-41(60)66)10-80-91(75,76)87-32-20(83-38(24(32)44)61-5-2-22(47)57-42(61)67)11-79-90(73,74)85-30-18(9-77-88(68,69)70)84-39(25(30)45)62-14-54-26-33(48)50-12-52-35(26)62/h1-2,4-5,7,12-15,17-20,23-25,28-32,37-40,65,92H,3,6,8-11H2,(H,71,72)(H,73,74)(H,75,76)(H2,46,56,66)(H2,47,57,67)(H2,48,50,52)(H2,49,51,53)(H2,68,69,70)/t17-,18-,19-,20-,23+,24+,25+,28-,29-,30-,31-,32-,37-,38-,39-,40-/m1/s1
• InChIKey: HXUYNSJNHDLRMT-UDIYGCGBSA-N
• XLogP: -1.61
• TPSA: 582.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.94
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate (CID 165416383) is [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate is Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@H](F)[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](n4cc(CCS)nn4)[C@@H]3O)[C@@H]2F)c(=O)n1.

What is the InChIKey of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is HXUYNSJNHDLRMT-UDIYGCGBSA-N. The full InChI is InChI=1S/C42H52F3N19O23P4S/c43-23-31(86-89(71,72)78-8-17-29(65)28(64-7-16(3-6-92)58-59-64)40(81-17)63-15-55-27-34(49)51-13-53-36(27)63)19(82-37(23)60-4-1-21(46)56-41(60)66)10-80-91(75,76)87-32-20(83-38(24(32)44)61-5-2-22(47)57-42(61)67)11-79-90(73,74)85-30-18(9-77-88(68,69)70)84-39(25(30)45)62-14-54-26-33(48)50-12-52-35(26)62/h1-2,4-5,7,12-15,17-20,23-25,28-32,37-40,65,92H,3,6,8-11H2,(H,71,72)(H,73,74)(H,75,76)(H2,46,56,66)(H2,47,57,67)(H2,48,50,52)(H2,49,51,53)(H2,68,69,70)/t17-,18-,19-,20-,23+,24+,25+,28-,29-,30-,31-,32-,37-,38-,39-,40-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate?

[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1403.94 g/mol, XLogP of -1.61, 25 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-[4-(2-sulfanylethyl)triazol-1-yl]oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 165416383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).