[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate

C39H52N12O18P2S2 — CID 153447967

About [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate

[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate (PubChem CID 153447967) has the molecular formula C39H52N12O18P2S2 and a molecular weight of 1102.99 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate
• PubChem CID: 153447967
• Molecular Formula: C39H52N12O18P2S2
• Molecular Weight: 1102.99 g/mol
• Exact Mass: 1102.24
• IUPAC Name: [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate
• SMILES: CC(C)(C)SSCCN(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](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)C(=O)OCc1ccc(N=[N+]=[N-])cc1
• InChI: InChI=1S/C39H52N12O18P2S2/c1-39(2,3)73-72-14-12-49(38(55)62-16-21-6-8-22(9-7-21)47-48-42)15-26(52)67-30-23(65-35(29(30)53)51-20-45-28-33(41)43-19-44-34(28)51)18-64-71(59,60)69-31-24(17-63-70(56,57)58)66-36(32(31)68-27-5-4-13-61-27)50-11-10-25(40)46-37(50)54/h6-11,19-20,23-24,27,29-32,35-36,53H,4-5,12-18H2,1-3H3,(H,59,60)(H2,40,46,54)(H2,41,43,44)(H2,56,57,58)/t23-,24-,27?,29-,30-,31-,32-,35-,36-/m1/s1
• InChIKey: JIUJKQUOFDPCLW-QEGKCPJQSA-N
• XLogP: 3.21
• TPSA: 414.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.99
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate?

The IUPAC name of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate (CID 153447967) is [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate.

What is the SMILES notation for [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate?

The canonical SMILES for [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate is CC(C)(C)SSCCN(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](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)C(=O)OCc1ccc(N=[N+]=[N-])cc1.

What is the InChIKey of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate?

The InChIKey is JIUJKQUOFDPCLW-QEGKCPJQSA-N. The full InChI is InChI=1S/C39H52N12O18P2S2/c1-39(2,3)73-72-14-12-49(38(55)62-16-21-6-8-22(9-7-21)47-48-42)15-26(52)67-30-23(65-35(29(30)53)51-20-45-28-33(41)43-19-44-34(28)51)18-64-71(59,60)69-31-24(17-63-70(56,57)58)66-36(32(31)68-27-5-4-13-61-27)50-11-10-25(40)46-37(50)54/h6-11,19-20,23-24,27,29-32,35-36,53H,4-5,12-18H2,1-3H3,(H,59,60)(H2,40,46,54)(H2,41,43,44)(H2,56,57,58)/t23-,24-,27?,29-,30-,31-,32-,35-,36-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate?

[(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate has a molecular weight of 1102.99 g/mol, XLogP of 3.21, 22 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 2-[(4-azidophenyl)methoxycarbonyl-[2-(tert-butyldisulfanyl)ethyl]amino]acetate is sourced from PubChem (CID 153447967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).