Chemical ID: 3968292

CCCSSC(=C(C)N(Cc1cnc(nc1N)C)C=O)CCO
Chemical ID:
3968292
Name [?]:
N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-N-(4-hydroxy-1-methyl-2-propyldisulfanyl-but-1-enyl)-formamide
SMILES [?]:
CCCSSC(=C(C)N(Cc1cnc(nc1N)C)C=O)CCO
InChi [?]:
InChI=1/C15H24N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h8,10,20H,4-7,9H2,1-3H3,(H2,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,8,18,2,21,22,3,12,10,19,7,14,11,6,16,17,13,15,9,23,20,4,5/rA:23nCCCSSCCCNCCCNCNCNCCOCCO/rB:s1;s2;s3;s4;s5;w6;s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;s14;s9;d19;s6;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H24N4O2S2
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:7.91316
Area:511.042
Solvation:-4.86289
Coulombic:-56.0741
Bond Count [?]
All:23
Single:18
Double:5
Rotors:10
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:356.509
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:0.72
LogP (Chemaxon):0.24

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue