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Chemical ID: 5738770
Chemical ID:
5738770
Name [?]:
2-(3-benzyl-6-hydroxy-2-oxo-9H-purin-7-yl)ethyl-diethyl-ammonium
SMILES [?]:
CC[NH+](CC)CCn1c[nH+]c2c1c(nc(=O)n2Cc3ccccc3)O
InChi [?]:
InChI=1/C18H23N5O2/c1-3-21(4-2)10-11-22-13-19-16-15(22)17(24)20-18(25)23(16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3,(H,20,24,25)/p+2
InChi Info:
AuxInfo=1/1/N:1,5,2,4,22,21,23,20,24,6,7,18,9,19,12,11,13,15,10,14,3,8,17,25,16/E:(1,2)(3,4)(6,7)(8,9)/rA:25nCCN+CCCCNCN+CCCNCONCCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s10;s8d11;s12;d13;s14;d15;s11s15;s17;s18;s19;d20;s21;d22;d19s23;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25N5O2+2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -80.2967 |
Area: | 546.575 |
Solvation: | -93.961 |
Coulombic: | 20.7433 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 343.424 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.2 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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