2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate

C123H177N23O33 — CID 157075496

About 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate

2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate (PubChem CID 157075496) has the molecular formula C123H177N23O33 and a molecular weight of 2505.90 g/mol. Its IUPAC name is 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate
• PubChem CID: 157075496
• Molecular Formula: C123H177N23O33
• Molecular Weight: 2505.90 g/mol
• Exact Mass: 2504.29
• IUPAC Name: 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate
• SMILES: CCCOC=Nc1cnc(O)n1Cc1ccc(C(=O)CCCOCCOCC(COCCOCCCC(=O)c2ccc(Cn3c(N=COCCC)cnc3O)cc2)(COCCOCCCC(=O)c2ccc(Cn3c(N=COCCC)cnc3O)cc2)COCCOCCCC(=O)c2ccc(Cn3c(O)nc4c(N)nc(OCCC)nc43)cc2)cc1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.NCCOCCOCC(COCCOCCN)(COCCOCCN)COCCOCCN
• InChI: InChI=1S/C86H112N14O20.C21H48N4O8.C16H17N5O5/c1-5-33-117-60-91-75-49-88-82(105)97(75)52-63-17-25-67(26-18-63)71(101)13-9-37-109-41-45-113-56-86(57-114-46-42-110-38-10-14-72(102)68-27-19-64(20-28-68)53-98-76(50-89-83(98)106)92-61-118-34-6-2,58-115-47-43-111-39-11-15-73(103)69-29-21-65(22-30-69)54-99-77(51-90-84(99)107)93-62-119-35-7-3)59-116-48-44-112-40-12-16-74(104)70-31-23-66(24-32-70)55-100-80-78(94-85(100)108)79(87)95-81(96-80)120-36-8-4;22-1-5-26-9-13-30-17-21(18-31-14-10-27-6-2-23,19-32-15-11-28-7-3-24)20-33-16-12-29-8-4-25;1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h17-32,49-51,60-62H,5-16,33-48,52-59H2,1-4H3,(H,88,105)(H,89,106)(H,90,107)(H,94,108)(H2,87,95,96);1-20,22-25H2;2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20)
• InChIKey: ACXRYVRSYWEOHM-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 743.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 54
• Rotatable Bonds: 98
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2505.90
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate?

The IUPAC name of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate (CID 157075496) is 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate.

What is the SMILES notation for 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate?

The canonical SMILES for 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate is CCCOC=Nc1cnc(O)n1Cc1ccc(C(=O)CCCOCCOCC(COCCOCCCC(=O)c2ccc(Cn3c(N=COCCC)cnc3O)cc2)(COCCOCCCC(=O)c2ccc(Cn3c(N=COCCC)cnc3O)cc2)COCCOCCCC(=O)c2ccc(Cn3c(O)nc4c(N)nc(OCCC)nc43)cc2)cc1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1.NCCOCCOCC(COCCOCCN)(COCCOCCN)COCCOCCN.

What is the InChIKey of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate?

The InChIKey is ACXRYVRSYWEOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H112N14O20.C21H48N4O8.C16H17N5O5/c1-5-33-117-60-91-75-49-88-82(105)97(75)52-63-17-25-67(26-18-63)71(101)13-9-37-109-41-45-113-56-86(57-114-46-42-110-38-10-14-72(102)68-27-19-64(20-28-68)53-98-76(50-89-83(98)106)92-61-118-34-6-2,58-115-47-43-111-39-11-15-73(103)69-29-21-65(22-30-69)54-99-77(51-90-84(99)107)93-62-119-35-7-3)59-116-48-44-112-40-12-16-74(104)70-31-23-66(24-32-70)55-100-80-78(94-85(100)108)79(87)95-81(96-80)120-36-8-4;22-1-5-26-9-13-30-17-21(18-31-14-10-27-6-2-23,19-32-15-11-28-7-3-24)20-33-16-12-29-8-4-25;1-25-6-7-26-15-19-12(17)11-13(20-15)21(16(24)18-11)8-9-2-4-10(5-3-9)14(22)23/h17-32,49-51,60-62H,5-16,33-48,52-59H2,1-4H3,(H,88,105)(H,89,106)(H,90,107)(H,94,108)(H2,87,95,96);1-20,22-25H2;2-5H,6-8H2,1H3,(H,18,24)(H,22,23)(H2,17,19,20).

What are the key properties of 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate?

2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate has a molecular weight of 2505.90 g/mol, XLogP of 10.55, 98 rotatable bonds, 12 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;propyl N-[3-[[4-[4-[2-[2-[2-[4-[4-[(6-amino-8-hydroxy-2-propoxypurin-9-yl)methyl]phenyl]-4-oxobutoxy]ethoxymethyl]-3-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]-2-[2-[4-[4-[[2-hydroxy-5-(propoxymethylideneamino)imidazol-1-yl]methyl]phenyl]-4-oxobutoxy]ethoxymethyl]propoxy]ethoxy]butanoyl]phenyl]methyl]-2-hydroxyimidazol-4-yl]methanimidate is sourced from PubChem (CID 157075496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).