8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione

C40H59N5O2 — CID 3309843

IUPAC8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C40H59N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-45-36(41-38-37(45)39(46)43(3)40(47)42(38)2)33-44(31-34-26-21-19-22-27-34)32-35-28-23-20-24-29-35/h19-24,26-29H,4-18,25,30-33H2,1-3H3
InChIKeyBLPHVBKIYIIOHP-UHFFFAOYSA-N
MW641.95 g/mol
LogP8.90
Rot. Bonds23

About 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione (PubChem CID 3309843) has the molecular formula C40H59N5O2 and a molecular weight of 641.95 g/mol. Its IUPAC name is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
PubChem CID3309843
Molecular FormulaC40H59N5O2
Molecular Weight641.95 g/mol
Exact Mass641.47
IUPAC Name8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
SMILESCCCCCCCCCCCCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C40H59N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-45-36(41-38-37(45)39(46)43(3)40(47)42(38)2)33-44(31-34-26-21-19-22-27-34)32-35-28-23-20-24-29-35/h19-24,26-29H,4-18,25,30-33H2,1-3H3
InChIKeyBLPHVBKIYIIOHP-UHFFFAOYSA-N
XLogP8.90
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.95
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
8-[(4-benzylpiperazin-1-yl)methyl]-7-hexyl-1,3-dimethylpurine-2,6-dione
CID 666712
8-benzylsulfanyl-1,3-dimethyl-7-pentylpurine-2,6-dione
CID 3672300
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 40789284
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
7-hexyl-1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)purine-2,6-dione
CID 3418838
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-octylpurine-2,6-dione
CID 4310898
8-(3-aminopropyl)-7-butyl-1,3-dimethylpurine-2,6-dione
CID 82463916

Frequently Asked Questions

What is the IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione?
The IUPAC name of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione (CID 3309843) is 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione.
What is the SMILES notation for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione?
The canonical SMILES for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione is CCCCCCCCCCCCCCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione?
The InChIKey is BLPHVBKIYIIOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-45-36(41-38-37(45)39(46)43(3)40(47)42(38)2)33-44(31-34-26-21-19-22-27-34)32-35-28-23-20-24-29-35/h19-24,26-29H,4-18,25,30-33H2,1-3H3.
What are the key properties of 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione?
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione has a molecular weight of 641.95 g/mol, XLogP of 8.90, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione is sourced from PubChem (CID 3309843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).