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Chemical ID: 5241317
Chemical ID:
5241317
Name [?]:
1-(6-aminopurin-9-yl)-3-neopentyloxy-propan-2-ol
SMILES [?]:
CC(C)(C)COCC(Cn1cnc2c1ncnc2N)O
InChi [?]:
InChI=1/C13H21N5O2/c1-13(2,3)6-20-5-9(19)4-18-8-17-10-11(14)15-7-16-12(10)18/h7-9,19H,4-6H2,1-3H3,(H2,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,9,7,5,16,11,8,13,18,14,2,19,17,15,12,10,20,6/E:(1,2,3)/rA:20cCCCCCOCCCNCNCCNCNCNO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;s10s13;d14;s15;d16;d13s17;s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H21N5O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.05556 |
Area: | 485.33 |
Solvation: | -5.07769 |
Coulombic: | -63.4585 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.338 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.58 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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