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JU2 : Summary

Code

JU2

One-letter code

X

Molecule name

2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.5.0 2-amino-6-bromo-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidine-5-carbonitrile

Formula

C7 H4 Br N5 O

Formal charge

0

Molecular weight

254.044 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1c(Br)nc2N=C(NC(=O)c12)N
SMILES CACTVS 3.341 NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2[nH]c(Br)c(C#N)c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C(#N)c1c2c([nH]c1Br)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)

IUPAC InChI key

ZIMIZZXLWCGECW-UHFFFAOYSA-N
JU2

wwPDB Information

Atom count

18 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned