ChemDB: Chemical Search
Download
Chemical ID: 5087724
Chemical ID:
5087724
Name [?]:
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-6-hydroxy-7H-purin-8-one
SMILES [?]:
C(C1C(C(C(O1)n2c3c(c(nc(n3)N)O)[nH]c2=O)O)O)O
InChi [?]:
InChI=1/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)
InChi Info:
AuxInfo=1/1/N:1,2,9,3,4,8,10,5,12,17,14,16,13,11,7,21,20,19,15,18,6/rA:21cCCCCCONCCCNCNNONCOOOO/rB:s1;s2;s3;s4;s2s5;s5;s7;s8;d9;s10;d11;d8s12;s12;s10;s9;s7s16;d17;s4;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H13N5O6 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.26999 |
Area: | 426.566 |
Solvation: | -7.39416 |
Coulombic: | -131.119 |
Bond Count [?]
All: | 23 |
Single: | 19 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 299.24 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 7 |
XLogP: | -2.33 |
LogP (Chemaxon): | -0.22 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|