Chemical ID: 6523080

Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)SCC(=O)NCCCN(C)C
Chemical ID:
6523080
Name [?]:
N-(3-dimethylaminopropyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)SCC(=O)NCCCN(C)C
InChi [?]:
InChI=1/C14H22N6O3S/c1-18(2)7-5-6-15-9(21)8-24-13-16-10-11(17-13)19(3)14(23)20(4)12(10)22/h5-8H2,1-4H3,(H,15,21)(H,16,17)
InChi Info:
AuxInfo=1/1/N:23,24,1,10,20,19,21,15,16,4,3,5,12,8,18,11,13,22,2,7,17,6,9,14/E:(1,2)/rA:24nCNCCCONCOCNCNSCCONCCCNCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;s3d12;s12;s14;s15;d16;s16;s18;s19;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H22N6O3S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.8057
Area:587.244
Solvation:-3.87546
Coulombic:-77.3696
Bond Count [?]
All:25
Single:20
Double:5
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:354.429
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:-0.93
LogP (Chemaxon):-2.02

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Descriptor Annotations

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