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Chemical ID: 4258973
Chemical ID:
4258973
Name [?]:
2-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazine-3,5-dione
SMILES [?]:
c1c(=O)[nH]c(=O)n(n1)C2C(C(C(O2)CO)O)O
InChi [?]:
InChI=1/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)
InChi Info:
AuxInfo=1/1/N:1,14,12,2,11,10,9,5,8,4,7,15,3,16,17,6,13/rA:17cCCONCONNCCCCOCOOO/rB:s1;d2;s2;s4;d5;s5;d1s7;s7;s9;s10;s11;s9s12;s12;s14;s11;s10;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11N3O6 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.26777 |
Area: | 400.816 |
Solvation: | -6.75263 |
Coulombic: | -96.2153 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 245.19 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | -2.16 |
LogP (Chemaxon): | -2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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