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Chemical ID: 3965158

Chemical ID:

3965158

Name [?]:

8-cyclopentyl-1,3-dimethyl-9H-purine-2,6-dione

SMILES [?]:

Cn1c2c(c(=O)n(c1=O)C)nc([nH]2)C3CCCC3

InChi [?]:

InChI=1/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14)

InChi Info:

AuxInfo=1/1/N:1,10,16,17,15,18,14,4,12,3,5,8,11,13,2,7,6,9/E:(3,4)(5,6)/rA:18nCNCCCONCOCNCNCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;d11;s3s12;s12;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₄O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43381
Area:	418.427
Solvation:	-2.02687
Coulombic:	-52.479

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	248.281
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.1
LogP (Chemaxon):	1.71

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