[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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C39H53N13O18P2S2 — CID 174234501

About [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

[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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 174234501) has the molecular formula C39H53N13O18P2S2 and a molecular weight of 1118.01 g/mol. Its IUPAC name is [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 174234501
• Molecular Formula: C39H53N13O18P2S2
• Molecular Weight: 1118.01 g/mol
• Exact Mass: 1117.25
• IUPAC Name: [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: CSS[C@@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C(COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O)CNC(=O)OCc1ccc(N=[N+]=[N-])cc1
• InChI: InChI=1S/C39H53N13O18P2S2/c1-39(2,3)69-38(57)47-23(10-9-22(74-73-4)14-43-37(56)63-15-20-5-7-21(8-6-20)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/h5-8,11-12,18-19,22-26,28,30-31,34,53H,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)/t22-,23-,24-,25+,26?,28+,30?,31?,34?/m0/s1
• InChIKey: HOSWJGIIPJOIMC-RCFYRDCLSA-N
• XLogP: 3.24
• TPSA: 443.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.01
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

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 [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 174234501) is [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CSS[C@@H](CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC1C(COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O)CNC(=O)OCc1ccc(N=[N+]=[N-])cc1.

What is the InChIKey of [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is HOSWJGIIPJOIMC-RCFYRDCLSA-N. The full InChI is InChI=1S/C39H53N13O18P2S2/c1-39(2,3)69-38(57)47-23(10-9-22(74-73-4)14-43-37(56)63-15-20-5-7-21(8-6-20)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/h5-8,11-12,18-19,22-26,28,30-31,34,53H,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)/t22-,23-,24-,25+,26?,28+,30?,31?,34?/m0/s1.

What are the key properties of [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

[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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 1118.01 g/mol, XLogP of 3.24, 23 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[(4-azidophenyl)methoxycarbonylamino]-5-(methyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 174234501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).