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Chemical ID: 6501005
Chemical ID:
6501005
Name [?]:
N-methyl-N-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-2H-1,2,4-triazole-3-carboxamide
SMILES [?]:
CN(C1C(C(C(C(O1)CO)O)O)O)C(=O)c2[nH]ncn2
InChi [?]:
InChI=1/C10H16N4O6/c1-14(9(19)8-11-3-12-13-8)10-7(18)6(17)5(16)4(2-15)20-10/h3-7,10,15-18H,2H2,1H3,(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,9,19,7,6,5,4,16,14,3,20,18,17,2,10,11,12,13,15,8/rA:20cCNCCCCCOCOOOOCOCNNCN/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s6;s5;s4;s2;d14;s14;s16;s17;d18;d16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H16N4O6 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 1.57735 |
Area: | 445.258 |
Solvation: | -9.5541 |
Coulombic: | -106.23 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 288.257 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | -2.56 |
LogP (Chemaxon): | -2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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