4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C48H54N12O17P2-2 — CID 59701711

About 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 59701711) has the molecular formula C48H54N12O17P2-2 and a molecular weight of 1132.97 g/mol. Its IUPAC name is 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• PubChem CID: 59701711
• Molecular Formula: C48H54N12O17P2-2
• Molecular Weight: 1132.97 g/mol
• Exact Mass: 1132.32
• IUPAC Name: 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NCCOC(=O)NCCCn4cc(CCCCC(=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@@H](O)C5O)nn4)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C48H56N12O17P2/c1-57(2)29-11-14-32-35(21-29)74-36-22-30(58(3)4)12-15-33(36)39(32)34-20-27(10-13-31(34)47(65)66)45(64)50-17-19-72-48(67)51-16-7-18-59-23-28(55-56-59)8-5-6-9-38(61)76-79(70,71)77-78(68,69)73-24-37-41(62)42(63)46(75-37)60-26-54-40-43(49)52-25-53-44(40)60/h10-15,20-23,25-26,37,41-42,46,62-63H,5-9,16-19,24H2,1-4H3,(H6-,49,50,51,52,53,64,65,66,67,68,69,70,71)/p-2/t37-,41?,42+,46-/m1/s1
• InChIKey: KDMRUAHQDFAWRO-FLJIQYQSSA-L
• XLogP: 0.07
• TPSA: 401.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.97
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The IUPAC name of 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 59701711) is 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

What is the SMILES notation for 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The canonical SMILES for 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3cc(C(=O)NCCOC(=O)NCCCn4cc(CCCCC(=O)OP(=O)([O-])OP(=O)([O-])OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@@H](O)C5O)nn4)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

The InChIKey is KDMRUAHQDFAWRO-FLJIQYQSSA-L. The full InChI is InChI=1S/C48H56N12O17P2/c1-57(2)29-11-14-32-35(21-29)74-36-22-30(58(3)4)12-15-33(36)39(32)34-20-27(10-13-31(34)47(65)66)45(64)50-17-19-72-48(67)51-16-7-18-59-23-28(55-56-59)8-5-6-9-38(61)76-79(70,71)77-78(68,69)73-24-37-41(62)42(63)46(75-37)60-26-54-40-43(49)52-25-53-44(40)60/h10-15,20-23,25-26,37,41-42,46,62-63H,5-9,16-19,24H2,1-4H3,(H6-,49,50,51,52,53,64,65,66,67,68,69,70,71)/p-2/t37-,41?,42+,46-/m1/s1.

What are the key properties of 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?

4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1132.97 g/mol, XLogP of 0.07, 23 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[4-[5-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-5-oxopentyl]triazol-1-yl]propylcarbamoyloxy]ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 59701711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).