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

C76H76N18O12 — CID 157499798

IUPACN-[[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
SMILESCOCCOc1nc(N)c2nc(O)n(Cc3ccc(CNC(=O)CCCC(=O)Nc4ccc5cc(C)cc(O)c5c4/N=N/c4ccc(-c5ccc(/N=N/c6c(NC(=O)CCCC(=O)NCc7ccc(Cn8c(O)nc9c(N)nc(OCCOC)nc98)cc7)ccc7cc(C)cc(O)c67)cc5)cc4)cc3)c2n1
InChIInChI=1S/C76H76N18O12/c1-43-35-51-23-29-55(81-61(99)9-5-7-59(97)79-39-45-11-15-47(16-12-45)41-93-71-67(83-75(93)101)69(77)85-73(87-71)105-33-31-103-3)65(63(51)57(95)37-43)91-89-53-25-19-49(20-26-53)50-21-27-54(28-22-50)90-92-66-56(30-24-52-36-44(2)38-58(96)64(52)66)82-62(100)10-6-8-60(98)80-40-46-13-17-48(18-14-46)42-94-72-68(84-76(94)102)70(78)86-74(88-72)106-34-32-104-4/h11-30,35-38,95-96H,5-10,31-34,39-42H2,1-4H3,(H,79,97)(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H2,77,85,87)(H2,78,86,88)/b91-89+,92-90+
InChIKeyGQVOADWAVSFXQC-JCXJSTHFSA-N
MW1433.56 g/mol
LogP12.37
Rot. Bonds31

About 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

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 (PubChem CID 157499798) has the molecular formula C76H76N18O12 and a molecular weight of 1433.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID157499798
Molecular FormulaC76H76N18O12
Molecular Weight1433.56 g/mol
Exact Mass1432.59
IUPAC NameN-[[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
SMILESCOCCOc1nc(N)c2nc(O)n(Cc3ccc(CNC(=O)CCCC(=O)Nc4ccc5cc(C)cc(O)c5c4/N=N/c4ccc(-c5ccc(/N=N/c6c(NC(=O)CCCC(=O)NCc7ccc(Cn8c(O)nc9c(N)nc(OCCOC)nc98)cc7)ccc7cc(C)cc(O)c67)cc5)cc4)cc3)c2n1
InChIInChI=1S/C76H76N18O12/c1-43-35-51-23-29-55(81-61(99)9-5-7-59(97)79-39-45-11-15-47(16-12-45)41-93-71-67(83-75(93)101)69(77)85-73(87-71)105-33-31-103-3)65(63(51)57(95)37-43)91-89-53-25-19-49(20-26-53)50-21-27-54(28-22-50)90-92-66-56(30-24-52-36-44(2)38-58(96)64(52)66)82-62(100)10-6-8-60(98)80-40-46-13-17-48(18-14-46)42-94-72-68(84-76(94)102)70(78)86-74(88-72)106-34-32-104-4/h11-30,35-38,95-96H,5-10,31-34,39-42H2,1-4H3,(H,79,97)(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H2,77,85,87)(H2,78,86,88)/b91-89+,92-90+
InChIKeyGQVOADWAVSFXQC-JCXJSTHFSA-N
XLogP12.37
TPSA422.92 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001433.56
LogP ≤ 512.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-oxopentanamide
CID 157102946
(2,5-dioxopyrrolidin-1-yl) 5-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-5-oxopentanoate
CID 139570583
N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]acetamide;ethane
CID 145310401
(E)-N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(dimethylamino)but-3-enamide
CID 139570486
6-amino-9-[[4-[(1-aminoethenylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one
CID 118428813
[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]-methoxymethanol
CID 166713755
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936
4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-4-oxobutanoic acid;N-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 160567555
methyl 2-[3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]phenyl]acetate
CID 23079486
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
CID 71154032
9-[[2-isocyano-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-8-methoxy-2-(2-methoxyethoxy)purin-6-amine
CID 58234596
(2,5-dioxopyrrolidin-1-yl) 4-[[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]methylamino]-2-methylidene-4-oxobutanoate
CID 139570589

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1nc(N)c2nc(O)n(Cc3ccc(CNC(=O)CCCC(=O)Nc4ccc5cc(C)cc(O)c5c4/N=N/c4ccc(-c5ccc(/N=N/c6c(NC(=O)CCCC(=O)NCc7ccc(Cn8c(O)nc9c(N)nc(OCCOC)nc98)cc7)ccc7cc(C)cc(O)c67)cc5)cc4)cc3)c2n1.
What is the InChIKey of 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?
The InChIKey is GQVOADWAVSFXQC-JCXJSTHFSA-N. The full InChI is InChI=1S/C76H76N18O12/c1-43-35-51-23-29-55(81-61(99)9-5-7-59(97)79-39-45-11-15-47(16-12-45)41-93-71-67(83-75(93)101)69(77)85-73(87-71)105-33-31-103-3)65(63(51)57(95)37-43)91-89-53-25-19-49(20-26-53)50-21-27-54(28-22-50)90-92-66-56(30-24-52-36-44(2)38-58(96)64(52)66)82-62(100)10-6-8-60(98)80-40-46-13-17-48(18-14-46)42-94-72-68(84-76(94)102)70(78)86-74(88-72)106-34-32-104-4/h11-30,35-38,95-96H,5-10,31-34,39-42H2,1-4H3,(H,79,97)(H,80,98)(H,81,99)(H,82,100)(H,83,101)(H,84,102)(H2,77,85,87)(H2,78,86,88)/b91-89+,92-90+.
What are the key properties of 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?
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 has a molecular weight of 1433.56 g/mol, XLogP of 12.37, 31 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157499798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).