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

C86H112N14O20 — CID 157075497

IUPACpropyl 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
SMILESCCCOC=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
InChIInChI=1S/C86H112N14O20/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/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)
InChIKeyXQGZQIJOCBQUBN-UHFFFAOYSA-N
MW1661.92 g/mol
LogP12.13
Rot. Bonds63

About 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

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 157075497) has the molecular formula C86H112N14O20 and a molecular weight of 1661.92 g/mol. Its IUPAC name is 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 Namepropyl 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 CID157075497
Molecular FormulaC86H112N14O20
Molecular Weight1661.92 g/mol
Exact Mass1660.82
IUPAC Namepropyl 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
SMILESCCCOC=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
InChIInChI=1S/C86H112N14O20/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/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)
InChIKeyXQGZQIJOCBQUBN-UHFFFAOYSA-N
XLogP12.13
TPSA420.12 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds63
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.92
LogP ≤ 512.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

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'}

Analyze 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 with MolForge

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Related Compounds

3-[2-(2-aminoethoxy)ethoxy]propanoic acid;4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]benzoic acid;3-[2-[4-[4-[[6-amino-2-(3-hydroxypropoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-4-oxobutoxy]ethoxy]propanoic acid
CID 158337054
[6-amino-2-butoxy-9-[(6-methyl-3-pyridinyl)methyl]purin-8-yl] benzoate
CID 22928887
8-bromo-2-butoxy-9-[(6-chloro-3-pyridinyl)methyl]purin-6-amine
CID 22928913
N-[[4-[[6-amino-8-hydroxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methyl]-N'-[1-[[4-[4-[[2-[[5-[[4-[[6-amino-8-hydroxy-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoyl]amino]-8-hydroxy-6-methylnaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-8-hydroxy-6-methylnaphthalen-2-yl]pentanediamide
CID 157499798
9-benzyl-2-butoxy-8-(ethoxymethyl)purin-6-amine
CID 118517991
9-benzyl-8-methoxy-2-pentoxypurin-6-amine
CID 11024299
sodium;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzoic acid;4-[[6-amino-2-[2-(dimethylamino)ethoxy]-8-methoxypurin-9-yl]methyl]benzonitrile;hydroxide
CID 159190557
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
9-benzyl-2-butoxy-8-pyridin-2-ylpurin-6-amine
CID 138700991
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
2-butoxy-8-methoxy-9-[[4-[2-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]purin-6-amine
CID 58234481
3-(6-amino-2-butoxy-8-methoxypurin-9-yl)propyl-tert-butylcarbamic acid
CID 66781348

Frequently Asked Questions

What is the IUPAC name of 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 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 157075497) is 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 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 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.
What is the InChIKey of 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 XQGZQIJOCBQUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H112N14O20/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/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).
What are the key properties of 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?
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 1661.92 g/mol, XLogP of 12.13, 63 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157075497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).