9TD

1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide

Created: 2017-06-07
Last modified:  2018-06-06

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count1
Bond Count53
Aromatic Bond Count12
2D diagram of 9TD
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Chemical Component Summary

Name1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
Systematic Name (OpenEye OEToolkits)(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene-[1-oxidanyl-1-oxidanylidene-3-[(3~{R})-2-oxidanylidene-1,3-dihydroindol-3-yl]propan-2-yl]azanium
FormulaC19 H20 N3 O8 P
Molecular Weight449.351
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(c1cnc(c(c1\C=[NH+]\[C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[CH]2C(=O)Nc3ccccc23)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.6Cc1c(c(c(cn1)COP(=O)(O)O)C=[NH+][C-](CC2c3ccccc3NC2=O)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(C=[NH+][C-](C[C@H]2C(=O)Nc3ccccc23)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=[NH+]/[C-](C[C@@H]2c3ccccc3NC2=O)C(=O)O)O
InChIInChI1.03 InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1
InChIKeyInChI1.03 QWYZKAZTPCEUQJ-CYBMUJFWSA-N