OF4

2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid

Created:	2019-06-24
Last modified:	2019-10-02

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1 entries where OF4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	17

2D diagram of OF4

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Chemical Component Summary
Name	2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	2-[[[4-[(2-azanyl-4-oxidanylidene-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]phenyl]carbonylamino]methyl]benzoic acid
Formula	C₂₂ H₁₉ N₅ O₄
Molecular Weight	417.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1C(NCc2ccccc2C(O)=O)=O)Cc3c4c(nc3)N=C(NC4=O)N
SMILES	CACTVS	3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc4ccccc4C(O)=O)c2C(=O)N1
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
Canonical SMILES	CACTVS	3.385	NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc4ccccc4C(O)=O)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKey	InChI	1.03	BBGUOTHUKQSSGG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	139207785

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