[(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-butylamino]acetate

C37H48N12O18P2 — CID 153319642

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-butylamino]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-butylamino]acetate (PubChem CID 153319642) has the molecular formula C37H48N12O18P2 and a molecular weight of 1010.80 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-butylamino]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-butylamino]acetate
• PubChem CID: 153319642
• Molecular Formula: C37H48N12O18P2
• Molecular Weight: 1010.80 g/mol
• Exact Mass: 1010.27
• 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-butylamino]acetate
• SMILES: 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](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)C(=O)OCc1ccc(N=[N+]=[N-])cc1
• InChI: InChI=1S/C37H48N12O18P2/c1-2-3-11-47(37(53)60-15-20-6-8-21(9-7-20)45-46-40)14-25(50)65-29-22(63-34(28(29)51)49-19-43-27-32(39)41-18-42-33(27)49)17-62-69(57,58)67-30-23(16-61-68(54,55)56)64-35(31(30)66-26-5-4-13-59-26)48-12-10-24(38)44-36(48)52/h6-10,12,18-19,22-23,26,28-31,34-35,51H,2-5,11,13-17H2,1H3,(H,57,58)(H2,38,44,52)(H2,39,41,42)(H2,54,55,56)/t22-,23-,26?,28-,29-,30-,31-,34-,35-/m1/s1
• InChIKey: ABDTXIBRNLJERW-AJPJDWLESA-N
• XLogP: 1.83
• TPSA: 414.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.80
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-butylamino]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-butylamino]acetate (CID 153319642) 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-butylamino]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-butylamino]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-butylamino]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](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-butylamino]acetate?

The InChIKey is ABDTXIBRNLJERW-AJPJDWLESA-N. The full InChI is InChI=1S/C37H48N12O18P2/c1-2-3-11-47(37(53)60-15-20-6-8-21(9-7-20)45-46-40)14-25(50)65-29-22(63-34(28(29)51)49-19-43-27-32(39)41-18-42-33(27)49)17-62-69(57,58)67-30-23(16-61-68(54,55)56)64-35(31(30)66-26-5-4-13-59-26)48-12-10-24(38)44-36(48)52/h6-10,12,18-19,22-23,26,28-31,34-35,51H,2-5,11,13-17H2,1H3,(H,57,58)(H2,38,44,52)(H2,39,41,42)(H2,54,55,56)/t22-,23-,26?,28-,29-,30-,31-,34-,35-/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-butylamino]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-butylamino]acetate has a molecular weight of 1010.80 g/mol, XLogP of 1.83, 21 rotatable bonds, 6 hydrogen bond donors, and 24 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-butylamino]acetate is sourced from PubChem (CID 153319642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).