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Chemical ID: 5649840

COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4c(cccc4Cl)F

Chemical ID:

5649840

Name [?]:

3-benzyl-1-[(2-chloro-6-fluoro-phenyl)methyl]-7-(2-methoxyethyl)purine-2,6-dione

SMILES [?]:

COCCn1cnc2c1c(=O)n(c(=O)n2Cc3ccccc3)Cc4c(cccc4Cl)F

InChi [?]:

InChI=1/C22H20ClFN4O3/c1-31-11-10-26-14-25-20-19(26)21(29)28(13-16-17(23)8-5-9-18(16)24)22(30)27(20)12-15-6-3-2-4-7-15/h2-9,14H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,20,19,21,27,18,22,28,26,4,3,16,23,6,17,24,29,25,9,8,10,13,30,31,7,5,15,12,11,14,2/E:(3,4)(6,7)/rA:31nCOCCNCNCCCONCONCCCCCCCCCCCCCCClF/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;s29;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀ClFN₄O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94525
Area:	598.238
Solvation:	-5.01069
Coulombic:	-61.184

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	442.87
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.52
LogP (Chemaxon):	4.46

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value