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Chemical ID: 3965179
Chemical ID:
3965179
Name [?]:
9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4,7-triazabicyclo[4.3.0]nona-2,8,10-trien-5-one
SMILES [?]:
c1c(c2c([nH]1)c(=O)[nH]cn2)C3C(C(C(O3)CO)O)O
InChi [?]:
InChI=1/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)
InChi Info:
AuxInfo=1/1/N:1,16,9,2,14,3,4,13,12,11,6,5,10,8,17,18,19,7,15/rA:19cCCCCNCONCNCCCCOCOOO/rB:d1;s2;d3;s1s4;s4;d6;s6;s8;s3d9;s2;s11;s12;s13;s11s14;s14;s16;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 3.09674 |
Area: | 426.248 |
Solvation: | -7.55946 |
Coulombic: | -94.139 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.238 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | -2.02 |
LogP (Chemaxon): | -1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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