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Chemical ID: 4910057
Chemical ID:
4910057
Name [?]:
[5-[(4,6-diaziridin-1-yl-1,3,5-triazin-2-yl)amino]-2,2-dimethyl-1,3-dioxan-5-yl]methanol
SMILES [?]:
CC1(OCC(CO1)(CO)Nc2nc(nc(n2)N3CC3)N4CC4)C
InChi [?]:
InChI=1/C14H22N6O3/c1-13(2)22-8-14(7-21,9-23-13)18-10-15-11(19-3-4-19)17-12(16-10)20-5-6-20/h21H,3-9H2,1-2H3,(H,15,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,23,18,19,21,22,8,4,6,11,15,13,2,5,16,12,14,10,17,20,9,3,7/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)(19,20)(22,23)/rA:23nCCOCCCOCONCNCNCNNCCNCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;s5;s10;s11;d12;s13;d14;d11s15;s15;s17;s17s18;s13;s20;s20s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22N6O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.70552 |
Area: | 490.911 |
Solvation: | -6.56724 |
Coulombic: | -76.3047 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.363 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 0.47 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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