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Chemical ID: 5050787
Chemical ID:
5050787
Name [?]:
2-(2,6-dioxo-3-propyl-purin-7-yl)ethyl-dimethyl-propyl-ammonium
SMILES [?]:
CCCn1c2c(c(=O)[nH]c1=O)n(cn2)CC[N+](C)(C)CCC
InChi [?]:
InChI=1/C15H25N5O2/c1-5-7-19-13-12(14(21)17-15(19)22)18(11-16-13)8-10-20(3,4)9-6-2/h11H,5-10H2,1-4H3/p+1
InChi Info:
AuxInfo=1/5/N:1,22,18,19,2,21,3,15,20,16,13,6,5,7,10,14,9,12,4,17,8,11/E:(3,4)/CRV:20+1,21-1/rA:22nCCCNCCCONCONCNCCN+CCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s7;s4s9;d10;s6;s12;s5d13;s12;s15;s16;s17;s17;s17;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H26N5O2+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.3687 |
Area: | 513.332 |
Solvation: | -30.202 |
Coulombic: | -26.1062 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 308.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -0.49 |
LogP (Chemaxon): | -2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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