[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid

C75H99F3N26O36P4S4 — CID 159407000

About [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid

[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid (PubChem CID 159407000) has the molecular formula C75H99F3N26O36P4S4 and a molecular weight of 2249.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 159407000
• Molecular Formula: C75H99F3N26O36P4S4
• Molecular Weight: 2249.92 g/mol
• Exact Mass: 2248.45
• IUPAC Name: [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid
• SMILES: CSS[C@@H](CC[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)CNC(=O)OCc1ccccc1N=[N+]=[N-].CSS[C@@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)CNC(=O)OCc1ccccc1N=[N+]=[N-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H53N13O18P2S2.C34H45N13O16P2S2.C2HF3O2/c1-39(2,3)69-38(57)47-23(10-9-21(74-73-4)14-43-37(56)63-15-20-7-5-6-8-22(20)49-50-42)35(54)68-31-26(67-34(30(31)53)52-19-46-29-32(41)44-18-45-33(29)52)17-65-72(61,62)70-24-13-28(51-12-11-27(40)48-36(51)55)66-25(24)16-64-71(58,59)60;1-66-67-18(11-39-34(51)57-12-17-4-2-3-5-20(17)44-45-38)6-7-19(35)32(49)62-28-23(61-31(27(28)48)47-16-42-26-29(37)40-15-41-30(26)47)14-59-65(55,56)63-21-10-25(46-9-8-24(36)43-33(46)50)60-22(21)13-58-64(52,53)54;3-2(4,5)1(6)7/h5-8,11-12,18-19,21,23-26,28,30-31,34,53H,9-10,13-17H2,1-4H3,(H,43,56)(H,47,57)(H,61,62)(H2,40,48,55)(H2,41,44,45)(H2,58,59,60);2-5,8-9,15-16,18-19,21-23,25,27-28,31,48H,6-7,10-14,35H2,1H3,(H,39,51)(H,55,56)(H2,36,43,50)(H2,37,40,41)(H2,52,53,54);(H,6,7)/t21-,23-,24-,25+,26+,28+,30+,31+,34+;18-,19-,21-,22+,23+,25+,27+,28+,31+;/m00./s1
• InChIKey: AAYPZMLIVPGEDH-WUHYIEJASA-N
• XLogP: 5.54
• TPSA: 911.91 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 52
• Rotatable Bonds: 45
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2249.92
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid (CID 159407000) is [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid is CSS[C@@H](CC[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)CNC(=O)OCc1ccccc1N=[N+]=[N-].CSS[C@@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)CNC(=O)OCc1ccccc1N=[N+]=[N-].O=C(O)C(F)(F)F.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid?

The InChIKey is AAYPZMLIVPGEDH-WUHYIEJASA-N. The full InChI is InChI=1S/C39H53N13O18P2S2.C34H45N13O16P2S2.C2HF3O2/c1-39(2,3)69-38(57)47-23(10-9-21(74-73-4)14-43-37(56)63-15-20-7-5-6-8-22(20)49-50-42)35(54)68-31-26(67-34(30(31)53)52-19-46-29-32(41)44-18-45-33(29)52)17-65-72(61,62)70-24-13-28(51-12-11-27(40)48-36(51)55)66-25(24)16-64-71(58,59)60;1-66-67-18(11-39-34(51)57-12-17-4-2-3-5-20(17)44-45-38)6-7-19(35)32(49)62-28-23(61-31(27(28)48)47-16-42-26-29(37)40-15-41-30(26)47)14-59-65(55,56)63-21-10-25(46-9-8-24(36)43-33(46)50)60-22(21)13-58-64(52,53)54;3-2(4,5)1(6)7/h5-8,11-12,18-19,21,23-26,28,30-31,34,53H,9-10,13-17H2,1-4H3,(H,43,56)(H,47,57)(H,61,62)(H2,40,48,55)(H2,41,44,45)(H2,58,59,60);2-5,8-9,15-16,18-19,21-23,25,27-28,31,48H,6-7,10-14,35H2,1H3,(H,39,51)(H,55,56)(H2,36,43,50)(H2,37,40,41)(H2,52,53,54);(H,6,7)/t21-,23-,24-,25+,26+,28+,30+,31+,34+;18-,19-,21-,22+,23+,25+,27+,28+,31+;/m00./s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid?

[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid has a molecular weight of 2249.92 g/mol, XLogP of 5.54, 45 rotatable bonds, 17 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-2-amino-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)hexanoate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S,5S)-6-[(2-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159407000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).