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Chemical ID: 4760083

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN3CCN(CC3)c4cccc(c4)Cl)O

Chemical ID:

4760083

Name [?]:

7-[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxy-propyl]-1,3-dimethyl-purine-2,6-dione

SMILES [?]:

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CN3CCN(CC3)c4cccc(c4)Cl)O

InChi [?]:

InChI=1/C20H25ClN6O3/c1-23-18-17(19(29)24(2)20(23)30)27(13-22-18)12-16(28)11-25-6-8-26(9-7-25)15-5-3-4-14(21)10-15/h3-5,10,13,16,28H,6-9,11-12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,25,26,24,18,22,19,21,28,16,14,12,27,23,15,4,3,5,8,29,13,2,7,17,20,11,30,6,9/E:(6,7)(8,9)/rA:30cCNCCCONCOCNCNCCCNCCNCCCCCCCCClO/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;s27;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅ClN₆O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1607
Area:	640.056
Solvation:	-4.8407
Coulombic:	-75.4266

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	432.904
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	1.12
LogP (Chemaxon):	2.49

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