JSI

[(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid

Created:	2022-05-09
Last modified:	2023-05-17

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2 entries where JSI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	11

2D diagram of JSI

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Chemical Component Summary
Name	[(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
Systematic Name (OpenEye OEToolkits)	[(~{E})-2-[5-bromanyl-2-[(4-oxidanylidene-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)sulfanyl]phenyl]ethenyl]phosphonic acid
Formula	C₁₄ H₁₁ Br N₃ O₄ P S
Molecular Weight	428.198
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[P](O)(=O)C=Cc1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)C=CP(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
Canonical SMILES	CACTVS	3.385	O[P](O)(=O)\C=C\c1cc(Br)ccc1Sc2c[nH]c3C(=O)NC=Nc23
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1Br)/C=C/P(=O)(O)O)Sc2c[nH]c3c2N=CNC3=O
InChI	InChI	1.06	InChI=1S/C14H11BrN3O4PS/c15-9-1-2-10(8(5-9)3-4-23(20,21)22)24-11-6-16-13-12(11)17-7-18-14(13)19/h1-7,16H,(H,17,18,19)(H2,20,21,22)/b4-3+
InChIKey	InChI	1.06	MGDUXLLRMUSBMA-ONEGZZNKSA-N

Related Resource References

Resource Name	Reference
PubChem	156316540

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