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Chemical ID: 6419523

Cn1c2c(nc1NCCNc3nc4c(n3C)c(=O)n(c(=O)n4C)C)n(c(=O)n(c2=O)C)C

Chemical ID:

6419523

Name [?]:

1,3,7-trimethyl-8-[2-(1,3,7-trimethyl-2,6-dioxo-purin-8-yl)aminoethylamino]purine-2,6-dione

SMILES [?]:

Cn1c2c(nc1NCCNc3nc4c(n3C)c(=O)n(c(=O)n4C)C)n(c(=O)n(c2=O)C)C

InChi [?]:

InChI=1/C18H24N10O4/c1-23-9-11(25(3)17(31)27(5)13(9)29)21-15(23)19-7-8-20-16-22-12-10(24(16)2)14(30)28(6)18(32)26(12)4/h7-8H2,1-6H3,(H,19,21)(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,16,32,23,31,24,8,9,3,14,4,13,29,17,6,11,26,20,7,10,5,12,2,15,25,22,28,19,30,18,27,21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/gE:(1,2)/rA:32nCNCCNCNCCNCNCCNCCONCONCCNCONCOCC/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;s9;s10;d11;s12;d13;s11s14;s15;s14;d17;s17;s19;d20;s13s20;s22;s19;s4;s25;d26;s26;s3s28;d29;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₁₀O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.57
Area:	657.223
Solvation:	-3.86053
Coulombic:	-119.612

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	444.448
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	-0.92
LogP (Chemaxon):	1.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value