[(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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate

C34H42N12O18P2 — CID 153319659

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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate

[(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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate (PubChem CID 153319659) has the molecular formula C34H42N12O18P2 and a molecular weight of 968.72 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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate.

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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate
• PubChem CID: 153319659
• Molecular Formula: C34H42N12O18P2
• Molecular Weight: 968.72 g/mol
• Exact Mass: 968.22
• 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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate
• SMILES: [N-]=[N+]=Nc1ccc(COC(=O)NCCC(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC3CCCO3)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)cc1
• InChI: InChI=1S/C34H42N12O18P2/c35-21-8-10-45(33(49)42-21)32-28(63-23-2-1-11-56-23)27(20(61-32)13-58-65(51,52)53)64-66(54,55)59-14-19-26(25(48)31(60-19)46-16-41-24-29(36)39-15-40-30(24)46)62-22(47)7-9-38-34(50)57-12-17-3-5-18(6-4-17)43-44-37/h3-6,8,10,15-16,19-20,23,25-28,31-32,48H,1-2,7,9,11-14H2,(H,38,50)(H,54,55)(H2,35,42,49)(H2,36,39,40)(H2,51,52,53)/t19-,20-,23?,25-,26-,27-,28-,31-,32-/m1/s1
• InChIKey: JNPHGGAOJURTEQ-ZPLUILGCSA-N
• XLogP: 0.71
• TPSA: 423.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.72
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	7
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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate?

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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate (CID 153319659) 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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate.

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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate?

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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate is [N-]=[N+]=Nc1ccc(COC(=O)NCCC(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC3CCCO3)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate?

The InChIKey is JNPHGGAOJURTEQ-ZPLUILGCSA-N. The full InChI is InChI=1S/C34H42N12O18P2/c35-21-8-10-45(33(49)42-21)32-28(63-23-2-1-11-56-23)27(20(61-32)13-58-65(51,52)53)64-66(54,55)59-14-19-26(25(48)31(60-19)46-16-41-24-29(36)39-15-40-30(24)46)62-22(47)7-9-38-34(50)57-12-17-3-5-18(6-4-17)43-44-37/h3-6,8,10,15-16,19-20,23,25-28,31-32,48H,1-2,7,9,11-14H2,(H,38,50)(H,54,55)(H2,35,42,49)(H2,36,39,40)(H2,51,52,53)/t19-,20-,23?,25-,26-,27-,28-,31-,32-/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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate?

[(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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate has a molecular weight of 968.72 g/mol, XLogP of 0.71, 19 rotatable bonds, 7 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] 3-[(4-azidophenyl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 153319659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).