X9D

4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

Created: 2020-12-07
Last modified:  2021-02-03

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count2
Bond Count54
Aromatic Bond Count12
2D diagram of X9D
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Chemical Component Summary

Name4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Systematic Name (OpenEye OEToolkits)2-methyl-4-[(~{E})-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-[(3~{R})-3-oxidanyl-2-oxidanylidene-1~{H}-indol-3-yl]propan-2-yl]azaniumylidenemethyl]-5-(phosphonooxymethyl)pyridin-1-ium-3-olate
FormulaC19 H20 N3 O9 P
Molecular Weight465.351
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
SMILESCACTVS3.385Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=[NH+][C-](CC2(c3ccccc3NC2=O)O)C(=O)O)[O-]
Canonical SMILESCACTVS3.385 Cc1[nH+]cc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@]2(O)C(=O)Nc3ccccc23)C(O)=O)c1[O-]
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(c[nH+]1)COP(=O)(O)O)/C=[NH+]/[C@@-](C[C@]2(c3ccccc3NC2=O)O)C(=O)O)[O-]
InChIInChI1.03 InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
InChIKeyInChI1.03 KVWUPOTUZSGNFK-JWWNMXMMSA-N