I3B

5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid

Created:	2022-01-07
Last modified:	2024-09-27

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1 entries where I3B is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	6

2D diagram of I3B

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Chemical Component Summary
Name	5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
Systematic Name (OpenEye OEToolkits)	5-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
Formula	C₁₃ H₂₁ N₂ O₇ P
Molecular Weight	348.289
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O
InChI	InChI	1.03	InChI=1S/C13H21N2O7P/c1-9-13(18)11(7-14-5-3-2-4-12(16)17)10(6-15-9)8-22-23(19,20)21/h6,14,18H,2-5,7-8H2,1H3,(H,16,17)(H2,19,20,21)
InChIKey	InChI	1.03	JXMZQLZPXCDFBY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	163321799

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