Chemical ID: 5738770

CC[NH+](CC)CCn1c[nH+]c2c1c(nc(=O)n2Cc3ccccc3)O
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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Descriptor Annotations

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