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Chemical ID: 3967890
Chemical ID:
3967890
Name [?]:
4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzenesulfonamide
SMILES [?]:
c1cc(ccc1Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)S(=O)(=O)N
InChi [?]:
InChI=1/C18H22N6O3S/c19-28(25,26)14-8-6-13(7-9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
InChi Info:
AuxInfo=1/1/N:19,18,20,17,21,1,5,2,4,15,23,16,6,3,11,10,12,8,28,22,24,7,9,13,26,27,14,25/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:28.6/rA:28nCCCCCCNCNCCCNOCCCCCCCNCNSOON/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s16;s17;s18;s19;s16s20;s11;d22;s10s23;s3;d25;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N6O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8022 |
Area: | 580.058 |
Solvation: | -3.69929 |
Coulombic: | -66.0514 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.472 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.24 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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