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Chemical ID: 6207593

Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCc3cccnc3)Cc4cccc5c4cccc5

Chemical ID:

6207593

Name [?]:

1,3-dimethyl-7-(1-naphthylmethyl)-8-(3-pyridylmethylamino)purine-2,6-dione

SMILES [?]:

Cn1c2c(c(=O)n(c1=O)C)n(c(n2)NCc3cccnc3)Cc4cccc5c4cccc5

InChi [?]:

InChI=1/C24H22N6O2/c1-28-21-20(22(31)29(2)24(28)32)30(23(27-21)26-14-16-7-6-12-25-13-16)15-18-10-5-9-17-8-3-4-11-19(17)18/h3-13H,14-15H2,1-2H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,10,31,30,25,18,17,32,26,24,29,19,21,15,22,16,27,23,28,4,3,5,12,8,20,14,13,2,7,11,6,9/rA:32nCNCCCONCOCNCNNCCCCCNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s11;s22;s23;d24;s25;d26;d23s27;s28;d29;s30;s27d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₆O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5862
Area:	644.243
Solvation:	-3.51988
Coulombic:	-67.1964

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	426.471
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	4.14

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

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Chemical Mix	Source	External ID	Descriptor	Value