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Chemical ID: 6523080
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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