4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C46H55N8O12P — CID 59701671

About 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 59701671) has the molecular formula C46H55N8O12P and a molecular weight of 942.96 g/mol. Its IUPAC name is 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 59701671
• Molecular Formula: C46H55N8O12P
• Molecular Weight: 942.96 g/mol
• Exact Mass: 942.37
• IUPAC Name: 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OC4[C@@H](CO)O[C@@H](n5cnc6c(N)ncnc65)[C@H]4O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C46H55N8O12P/c1-52(2)28-15-18-31-34(22-28)63-35-23-29(53(3)4)16-19-32(35)38(31)33-21-27(14-17-30(33)46(59)60)44(58)48-20-12-10-8-6-5-7-9-11-13-37(56)65-67(61,62)66-41-36(24-55)64-45(40(41)57)54-26-51-39-42(47)49-25-50-43(39)54/h14-19,21-23,25-26,36,40-41,45,55,57H,5-13,20,24H2,1-4H3,(H4-,47,48,49,50,58,59,60,61,62)/t36-,40+,41?,45-/m1/s1
• InChIKey: VJVZFAOLAHCPSI-CIBPARSGSA-N
• XLogP: 3.61
• TPSA: 280.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.96
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 59701671) is 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3cc(C(=O)NCCCCCCCCCCC(=O)OP(=O)(O)OC4[C@@H](CO)O[C@@H](n5cnc6c(N)ncnc65)[C@H]4O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is VJVZFAOLAHCPSI-CIBPARSGSA-N. The full InChI is InChI=1S/C46H55N8O12P/c1-52(2)28-15-18-31-34(22-28)63-35-23-29(53(3)4)16-19-32(35)38(31)33-21-27(14-17-30(33)46(59)60)44(58)48-20-12-10-8-6-5-7-9-11-13-37(56)65-67(61,62)66-41-36(24-55)64-45(40(41)57)54-26-51-39-42(47)49-25-50-43(39)54/h14-19,21-23,25-26,36,40-41,45,55,57H,5-13,20,24H2,1-4H3,(H4-,47,48,49,50,58,59,60,61,62)/t36-,40+,41?,45-/m1/s1.

What are the key properties of 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 942.96 g/mol, XLogP of 3.61, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[11-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxy-11-oxoundecyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 59701671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).