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Chemical ID: 6918060
Chemical ID:
6918060
Name [?]:
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-3H-purin-6-one
SMILES [?]:
c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
InChi [?]:
InChI=1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)
InChi Info:
AuxInfo=1/1/N:7,6,9,11,1,8,3,4,16,14,18,2,13,15,5,10,12,17/E:(3,4)(16,17)/rA:18nCNCCNCCCCOCONCNCON/rB:d1;s2;d3;s1s4;s5;s6;s7;s8;s9;s8;s11;s4;s13;d14;s3s15;d16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15N5O3 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.35502 |
Area: | 439.19 |
Solvation: | -5.62473 |
Coulombic: | -86.2908 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 253.258 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | -0.75 |
LogP (Chemaxon): | -2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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