7B9

[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate

Created:	2016-09-28
Last modified:	2017-05-31

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1 entries where 7B9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	6

2D diagram of 7B9

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Chemical Component Summary
Name	[5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[6-methyl-5-oxidanyl-4-[[[4-oxidanylidene-6-(3-oxidanylpropyl)-1~{H}-pyridin-3-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate
Formula	C₁₆ H₂₂ N₃ O₇ P
Molecular Weight	399.336
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OP(O)(=O)OCc2c(CNC=1C(C=C(NC=1)CCCO)=O)c(O)c(nc2)C
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O
InChI	InChI	1.03	InChI=1S/C16H22N3O7P/c1-10-16(22)13(11(6-17-10)9-26-27(23,24)25)7-19-14-8-18-12(3-2-4-20)5-15(14)21/h5-6,8,19-20,22H,2-4,7,9H2,1H3,(H,18,21)(H2,23,24,25)
InChIKey	InChI	1.03	LWVUNNHCQMOSIS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348584

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