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Chemical ID: 6704667

Chemical ID:

6704667

Name [?]:

3-(1,3-dimethyl-2,6-dioxo-purin-7-yl)propyl-dimethyl-ammonium

SMILES [?]:

Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCC[NH+](C)C

InChi [?]:

InChI=1/C12H19N5O2/c1-14(2)6-5-7-17-8-13-10-9(17)11(18)16(4)12(19)15(10)3/h8H,5-7H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:18,19,1,10,15,16,14,12,4,3,5,8,13,17,2,7,11,6,9/E:(1,2)/rA:19nCNCCCONCOCNCNCCCN+CC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s11;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₂₀N₅O₂₊
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.3994
Area:	455.468
Solvation:	-33.7861
Coulombic:	-16.8222

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.32
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	-0.28
LogP (Chemaxon):	0.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value