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Chemical ID: 4496799

Chemical ID:

4496799

Name [?]:

N,N-dibutyl-9H-purin-6-amine

SMILES [?]:

CCCCN(CCCC)c1c2c([nH]cn2)ncn1

InChi [?]:

InChI=1/C13H21N5/c1-3-5-7-18(8-6-4-2)13-11-12(15-9-14-11)16-10-17-13/h9-10H,3-8H2,1-2H3,(H,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,9,2,8,3,7,4,6,14,17,11,12,10,15,13,16,18,5/E:(1,2)(3,4)(5,6)(7,8)/rA:18nCCCCNCCCCCCCNCNNCN/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;d11;s12;s13;s11d14;s12;d16;d10s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁N₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	9.58831
Area:	455.693
Solvation:	-1.80402
Coulombic:	-36.1243

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	247.34
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.39
LogP (Chemaxon):	3.08

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