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Chemical ID: 5120948
Chemical ID:
5120948
Name [?]:
1-diethylamino-3-purin-9-yl-propan-2-ol
SMILES [?]:
CCN(CC)CC(Cn1cnc2c1ncnc2)O
InChi [?]:
InChI=1/C12H19N5O/c1-3-16(4-2)6-10(18)7-17-9-15-11-5-13-8-14-12(11)17/h5,8-10,18H,3-4,6-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,17,6,8,15,10,7,12,13,16,14,11,3,9,18/E:(1,2)(3,4)/rA:18cCCNCCCCCNCNCCNCNCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;s9s12;d13;s14;d15;d12s16;s7;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19N5O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.32439 |
Area: | 442.033 |
Solvation: | -3.72643 |
Coulombic: | -43.0784 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 249.312 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 0.08 |
LogP (Chemaxon): | 0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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