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Chemical ID: 5865497

Chemical ID:

5865497

Name [?]:

1,3-dimethyl-8-(2-methyl-1-piperidyl)-7H-purine-2,6-dione

SMILES [?]:

CC1CCCCN1c2[nH]c3c(n2)n(c(=O)n(c3=O)C)C

InChi [?]:

InChI=1/C13H19N5O2/c1-8-6-4-5-7-18(8)12-14-9-10(15-12)16(2)13(20)17(3)11(9)19/h8H,4-7H2,1-3H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,20,19,4,5,3,6,2,10,11,17,8,14,9,12,13,16,7,18,15/rA:20cCCCCCCNCNCCNNCONCOCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;d10;d8s11;s11;s13;d14;s14;s10s16;d17;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉N₅O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	2

ZAP Information [?]

Total:	8.89755
Area:	437.874
Solvation:	-2.0493
Coulombic:	-59.9351

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	277.322
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.23
LogP (Chemaxon):	2.47

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