AX1

2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Created:	2007-12-20
Last modified:	2011-06-04

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1 entries where AX1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of AX1

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Chemical Component Summary
Name	2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)	2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile
Formula	C₁₄ H₉ N₅ O₃
Molecular Weight	295.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#Cc4c1C(=O)NC(=Nc1nc4c2ccc3OCOc3c2)N
SMILES	CACTVS	3.341	NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1
SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2
Canonical SMILES	CACTVS	3.341	NC1=Nc2[nH]c(c3ccc4OCOc4c3)c(C#N)c2C(=O)N1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc2c(cc1c3c(c4c([nH]3)N=C(NC4=O)N)C#N)OCO2
InChI	InChI	1.03	InChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20)
InChIKey	InChI	1.03	LODZVZHIOMSXPI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25113143, 135566496
ChEMBL	CHEMBL568414

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