D71

1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

Created:	2009-02-16
Last modified:	2011-06-04

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2 entries where D71 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	18

2D diagram of D71

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Chemical Component Summary
Name	1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
Systematic Name (OpenEye OEToolkits)	1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[3,2-e]pyrimidine-2,4-dione
Formula	C₁₉ H₁₃ N₅ O₄
Molecular Weight	375.338
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)c4cccc(N2c1ncccc1C(=O)N(C2=O)Cc3ccncc3)c4
SMILES	CACTVS	3.341	[O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)[N+](=O)[O-])N2c3c(cccn3)C(=O)N(C2=O)Cc4ccncc4
Canonical SMILES	CACTVS	3.341	[O-][N+](=O)c1cccc(c1)N2C(=O)N(Cc3ccncc3)C(=O)c4cccnc24
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)[N+](=O)[O-])N2c3c(cccn3)C(=O)N(C2=O)Cc4ccncc4
InChI	InChI	1.03	InChI=1S/C19H13N5O4/c25-18-16-5-2-8-21-17(16)23(14-3-1-4-15(11-14)24(27)28)19(26)22(18)12-13-6-9-20-10-7-13/h1-11H,12H2
InChIKey	InChI	1.03	YLHRMVRLIOIWTO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1232082
PubChem	9842556
ChEMBL	CHEMBL1232082

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