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Chemical ID: 3968292
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
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Experimental Annotations
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Descriptor Annotations
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