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Chemical ID: 3965271
Chemical ID:
3965271
Name [?]:
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one
SMILES [?]:
c1nc2c(=O)[nH]c(nc2n1COCCO)N
InChi [?]:
InChI=1/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15)
InChi Info:
AuxInfo=1/1/N:14,13,1,11,3,9,4,7,16,2,8,6,10,15,5,12/rA:16nCNCCONCNCNCOCCON/rB:d1;s2;s3;d4;s4;s6;d7;d3s8;s1s9;s10;s11;s12;s13;s14;s7;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N5O3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.02259 |
Area: | 402.606 |
Solvation: | -5.04257 |
Coulombic: | -78.3104 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 225.205 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | -1.65 |
LogP (Chemaxon): | -0.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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