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Chemical ID: 5622729

COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4ccc(cc4)C#N

Chemical ID:

5622729

Name [?]:

4-[[3-benzyl-7-(2-methoxyethyl)-2,6-dioxo-purin-1-yl]methyl]benzonitrile

SMILES [?]:

COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4ccc(cc4)C#N

InChi [?]:

InChI=1/C23H21N5O3/c1-31-12-11-26-16-25-21-20(26)22(29)28(15-19-9-7-17(13-24)8-10-19)23(30)27(21)14-18-5-3-2-4-6-18/h2-10,16H,11-12,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,18,22,26,28,25,29,4,3,30,16,23,6,27,17,24,9,8,10,13,31,7,5,15,12,11,14,2/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCOCCNCNCCCONCONCCCCCCCCCCCCCCCN/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;d10;s10;s12;d13;s8s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s23;s24;d25;s26;d27;d24s28;s27;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₁N₅O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7336
Area:	634.282
Solvation:	-4.12351
Coulombic:	-61.9499

Bond Count [?]

All:	34
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	415.445
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.46
LogP (Chemaxon):	3.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value