(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile

C25H22N6O2 — CID 51927585

IUPAC(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H22N6O2/c26-13-7-12-21(14-27)17-31-24(32)22-23(28-18-29(22)15-19-8-3-1-4-9-19)30(25(31)33)16-20-10-5-2-6-11-20/h1-6,8-11,18,21H,7,12,15-17H2/t21-/m1/s1
InChIKeyJJJQVYZYTBKQJM-OAQYLSRUSA-N
MW438.49 g/mol
LogP2.90
Rot. Bonds8

About (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile

(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile (PubChem CID 51927585) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile
PubChem CID51927585
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O
InChIInChI=1S/C25H22N6O2/c26-13-7-12-21(14-27)17-31-24(32)22-23(28-18-29(22)15-19-8-3-1-4-9-19)30(25(31)33)16-20-10-5-2-6-11-20/h1-6,8-11,18,21H,7,12,15-17H2/t21-/m1/s1
InChIKeyJJJQVYZYTBKQJM-OAQYLSRUSA-N
XLogP2.90
TPSA109.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile (CID 51927585) is (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile is N#CCC[C@H](C#N)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O.
What is the InChIKey of (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile?
The InChIKey is JJJQVYZYTBKQJM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22N6O2/c26-13-7-12-21(14-27)17-31-24(32)22-23(28-18-29(22)15-19-8-3-1-4-9-19)30(25(31)33)16-20-10-5-2-6-11-20/h1-6,8-11,18,21H,7,12,15-17H2/t21-/m1/s1.
What are the key properties of (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile?
(2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile has a molecular weight of 438.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,7-dibenzyl-2,6-dioxopurin-1-yl)methyl]pentanedinitrile is sourced from PubChem (CID 51927585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).