Chemical ID: 5081473

c1nc2c(c(n1)S)ncn2CCCCCCC#N
Chemical ID:
5081473
Name [?]:
7-(6-sulfanylpurin-9-yl)heptanenitrile
SMILES [?]:
c1nc2c(c(n1)S)ncn2CCCCCCC#N
InChi [?]:
InChI=1/C12H15N5S/c13-6-4-2-1-3-5-7-17-9-16-10-11(17)14-8-15-12(10)18/h8-9H,1-5,7H2,(H,14,15,18)
InChi Info:
AuxInfo=1/1/N:14,15,13,16,12,17,11,1,9,4,3,5,18,2,6,8,10,7/rA:18nCNCCCNSNCNCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s3s9;s10;s11;s12;s13;s14;s15;s16;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H15N5S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.57961
Area:489.322
Solvation:-2.65343
Coulombic:-27.2897
Bond Count [?]
All:19
Single:14
Double:4
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.347
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:1.82
LogP (Chemaxon):2.38

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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